Column1.

1 Aliphatic ato Aliphatic bonAromatic ato Aromatic bonAsymmetric aAtom count Bond count
T.P 1 3 2 0 0 0 5 4
T.P 2 4 3 0 0 0 8 7
T.P 3 5 4 0 0 0 9 8
T.P 4 5 4 0 0 0 11 10
T.P 5 6 5 0 0 1 12 11
T.P 6 6 5 0 0 0 14 13
T.P 7 7 6 0 0 1 15 14
T.P 8 7 6 0 0 0 17 16
T.P 9 8 7 0 0 0 20 19
T.P 10 8 7 0 0 0 20 19
T.P 11 8 7 0 0 1 20 19
T.P 12 10 9 0 0 0 26 25
T.P 13 10 9 0 0 1 26 25
T.P 14 10 9 0 0 0 26 25
T.P 15 11 10 0 0 1 29 28
T.P 16 12 11 0 0 0 32 31
T.P 17 12 11 0 0 1 32 31
T.P 18 14 13 0 0 0 38 37
T.P 19 16 15 0 0 0 44 43
T.P 20 18 17 0 0 0 50 49
T.P 21 20 19 0 0 0 56 55
T.P 22 22 21 0 0 0 62 61
Chain atom cChain bond c Chiral center count Ring atom coRing bond couRotatable bonStereo doubl Aliphatic ring
3 2 0 0 0 0 0 0
4 3 0 0 0 0 0 0
5 4 0 0 0 1 0 0
5 4 0 0 0 1 0 0
6 5 1 0 0 1 0 0
6 5 0 0 0 2 0 0
7 6 1 0 0 2 0 0
7 6 0 0 0 3 0 0
8 7 0 0 0 4 0 0
8 7 0 0 0 3 0 0
8 7 1 0 0 3 0 0
10 9 0 0 0 6 0 0
10 9 1 0 0 5 0 0
10 9 0 0 0 5 0 0
11 10 1 0 0 6 0 0
12 11 0 0 0 8 0 0
12 11 1 0 0 7 0 0
14 13 0 0 0 10 0 0
16 15 0 0 0 12 0 0
18 17 0 0 0 14 0 0
20 19 0 0 0 16 0 0
22 21 0 0 0 18 0 0
Aromatic ringCarbo ring coCarboaliphatiCarboaromatic
Fused aliphatiFused aromatiFused ring coHetero ring c
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
HeteroaliphatHeteroaromati
Largest ring sLargest ring sRing count Ring system cSmallest ring Smallest ring
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
Platt index Randic index Balaban indexHarary index Hyper wienerSzeged index Wiener indexWiener polari
2 1.41 1.63 2.5 5 4 4 0
6 1.73 2.32 4.5 12 9 9 0
8 2.27 2.54 6.67 28 18 18 2
8 2.27 2.54 6.67 28 18 18 2
12 2.64 2.99 9.33 47 29 29 4
10 2.77 2.63 9 58 32 32 3
14 3.18 3.14 12 83 46 46 6
12 3.27 2.68 11.48 108 52 52 4
14 3.77 2.72 14.1 185 79 79 5
16 3.72 3.35 14.92 129 67 67 8
16 3.68 3.17 14.73 143 70 70 7
18 4.77 2.77 19.68 453 158 158 7
20 4.72 3.4 20.83 317 134 134 10
20 4.72 3.5 20.95 300 131 131 10
22 5.22 3.51 24.08 441 176 176 11
22 5.77 2.82 25.65 938 277 277 9
24 5.72 3.49 27.25 638 232 232 12
26 6.77 2.85 31.94 1732 444 444 11
30 7.77 2.88 38.52 2943 667 667 13
34 8.77 2.9 45.35 4695 954 954 15
38 9.77 2.92 52.4 7128 1313 1313 17
42 10.77 2.94 59.65 10398 1752 1752 19
Cyclomatic n Fragment coufsp3
0 1 0
0 1 0.5
0 1 0.5
0 1 0.67
0 1 0.67
0 1 0.75
0 1 0.75
0 1 0.8
0 1 0.83
0 1 0.83
0 1 0.83
0 1 0.88
0 1 0.88
0 1 0.88
0 1 0.89
0 1 0.9
0 1 0.9
0 1 0.92
0 1 0.93
0 1 0.94
0 1 0.94
0 1 0.95
ITEM COMPUESTO Fórmula
1 Formic acid C1H2O2
2 Acetic acid C2H4O2
3 Hydroxyacetic acid C2H4O3
4 Propanoic Acid C3H6O2
5 2-Hydroxypropanoic acid C3H6O3
6 Butanoic acid C4H8O2
7 2-Hydroxybutanoic acid C4H8O3
8 Pentanoic acid C5H10O2
9 Hexanoic acid C6H12O2
10 2-Ethylbutanoic acid C6H12O2
11 2-Methylpentanoic acid C6H12O2
12 Octanoic acid C8H16O2
13 2-Ethylhexanoic acid C8H16O2
14 2-Propylpentanoic acid C8H16O2
15 2-propylhexanoic acid C9H18O2
16 Decanoic acid C10H20O2
17 2-Propylheptanoic acid C10H20O2
18 Dodecanoic acid C12H24O2
19 Tetradecanoic acid C14H28O2
20 Hexadecanoic acid C16H32O2
21 Octadecanoic acid C18H36O2
22 Eicosanoic acid C20H40O2
 SMILES Log Pex Log P (Marvin) ERROR
C(=O)O -0.54 -0.27 7%
CC(=O)O -0.31 -0.17 2%
C(C(=O)O)O -1.11 -1.02 1%
CCC(=O)O 0.25 0.46 4%
CC(C(=O)O)O -0.62 -0.49 2%
CCCC(=O)O 0.79 0.86 0%
CCC(C(=O)O)O -0.36 -0.02 12%
CCCCC(=O)O 1.39 1.25 2%
CCCCCC(=O)O 1.88 1.65 5%
CCC(CC)C(=O)O 1.68 1.82 2%
CCCC(C)C(=O)O 1.8 1.82 0%
CCCCCCCC(=O)O 3.05 2.44 37%
CCCCC(CC)C(=O)O 2.64 2.61 0%
CCCC(CCC)C(=O)O 2.75 2.61 2%
CCCCC(CCC)C(=O)O 3.01 3.00 0%
CCCCCCCCCC(=O)O 4.09 3.23 74%
CCCCCC(CCC)C(=O)O 3.2 3.40 4%
CCCCCCCCCCCC(=O)O 4.2 4.03 3%
CCCCCCCCCCCCCC(=O)O 6.11 4.82 166%
CCCCCCCCCCCCCCCC(=O)O 7.17 5.61 243%
CCCCCCCCCCCCCCCCCC(=O)O 8.23 6.40 335%
CCCCCCCCCCCCCCCCCCCC(=O)O 9.29 7.20 437%
1339%
Log P (OCHEM) Log P (web-chemicalize) Aliphatic atom count
Aliphatic bond count Atom count
-0.27 -0.272 3 2 5
-0.22 -0.223 4 3 8
-1.04 -1.041 5 4 9
0.48 0.477 5 4 11
-0.47 -0.472 6 5 12
0.92 0.922 6 5 14
0.05 0.051 7 6 15
1.37 1.366 7 6 17
1.81 1.811 8 7 20
1.91 1.909 8 7 20
1.91 1.909 8 7 20
2.7 2.7 10 9 26
2.8 2.798 10 9 26
2.8 2.798 10 9 26
3.24 3.243 11 10 29
3.59 3.589 12 11 32
3.69 3.688 12 11 32
4.48 14 13 38
5.37 16 15 44
6.26 18 17 50
7.15 20 19 56
8.03 22 21 62
Bond count Chain atom count Chain bond countRotatable bond countPlatt index Randic index
4 3 2 0 2 1.41
7 4 3 0 6 1.73
8 5 4 1 8 2.27
10 5 4 1 8 2.27
11 6 5 1 12 2.64
13 6 5 2 10 2.77
14 7 6 2 14 3.18
16 7 6 3 12 3.27
19 8 7 4 14 3.77
19 8 7 3 16 3.72
19 8 7 3 16 3.68
25 10 9 6 18 4.77
25 10 9 5 20 4.72
25 10 9 5 20 4.72
28 11 10 6 22 5.22
31 12 11 8 22 5.77
31 12 11 7 24 5.72
37 14 13 10 26 6.77
43 16 15 12 30 7.77
49 18 17 14 34 8.77
55 20 19 16 38 9.77
61 22 21 18 42 10.77
Balaban index Harary index
Hyper wiener index
Szeged indexWiener index
Wiener polarity fsp3
1.63 2.5 5 4 4 0 0
2.32 4.5 12 9 9 0 0.5
2.54 6.67 28 18 18 2 0.5
2.54 6.67 28 18 18 2 0.67
2.99 9.33 47 29 29 4 0.67
2.63 9 58 32 32 3 0.75
3.14 12 83 46 46 6 0.75
2.68 11.48 108 52 52 4 0.8
2.72 14.1 185 79 79 5 0.83
3.35 14.92 129 67 67 8 0.83
3.17 14.73 143 70 70 7 0.83
2.77 19.68 453 158 158 7 0.88
3.4 20.83 317 134 134 10 0.88
3.5 20.95 300 131 131 10 0.88
3.51 24.08 441 176 176 11 0.89
2.82 25.65 938 277 277 9 0.9
3.49 27.25 638 232 232 12 0.9
2.85 31.94 1732 444 444 11 0.92
2.88 38.52 2943 667 667 13 0.93
2.9 45.35 4695 954 954 15 0.94
2.92 52.4 7128 1313 1313 17 0.94
2.94 59.65 10398 1752 1752 19 0.95
 Log Pex Log P (Marvin)
Log P (OCHEM)
Aliphatic bond count
Atom count
Chain atom countPlatt index
Log Pex 1
Log P (Marvin) 0.99220835 1
Log P (OCHEM 0.99413049 0.99968924 1
Aliphatic bond 0.98246871 0.97749977 0.98137107 1
Atom count 0.9884254 0.98531244 0.98846249 0.999114 1
Chain atom co 0.98246871 0.97749977 0.98137107 1 0.999114 1
Platt index 0.9668926 0.96931895 0.97182686 0.99403828 0.9919892 0.99403828 1
Randic index 0.98432252 0.97871798 0.98270675 0.99979856 0.99926623 0.99979856 0.99189131
Harary index 0.98087868 0.97348868 0.97778914 0.9976886 0.99656964 0.9976886 0.98957082
Hyper wiener 0.87133707 0.83116977 0.84007754 0.87687736 0.87268085 0.87687736 0.84792231
Wiener index 0.91507731 0.88064398 0.88902549 0.92241557 0.91898759 0.92241557 0.89529845
Wiener polarit 0.93613551 0.9539037 0.95365335 0.96686746 0.96571199 0.96686746 0.98512781
fsp3 0.66058032 0.69314604 0.68689553 0.69013169 0.6912549 0.69013169 0.73750286
Randic index Harary index
Hyper wiener index
Wiener indexWiener polarity fsp3

1
0.99790172 1
0.87960876 0.90226819 1
0.9249751 0.94266764 0.99339559 1
0.96390814 0.96168785 0.78901672 0.83945931 1
0.680183 0.65013124 0.38448916 0.44375096 0.74414952 1
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
10

0
-2 0 2 4 6 8 10

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -1.16521818182 39% -0.27 -0.27 2
-0.31 -0.6183038961 10% -0.17 -0.22 3
-1.11 -0.4359991342 45% -1.02 -1.04 4
0.25 -0.07138961039 10% 0.46 0.48 4
-0.62 0.110915151515 53% -0.49 -0.47 5
0.79 0.475524675325 10% 0.86 0.92 5
-0.36 0.657829437229 104% -0.02 0.05 6
1.39 1.022438961039 14% 1.25 1.37 6
1.88 1.569353246753 10% 1.65 1.81 7
1.68 1.569353246753 1% 1.82 1.91 7
1.8 1.569353246753 5% 1.82 1.91 7
3.05 2.663181818182 15% 2.44 2.7 9
2.64 2.663181818182 0% 2.61 2.8 9
2.75 2.663181818182 1% 2.61 2.8 9
3.01 3.210096103896 4% 3.00 3.24 10
4.09 3.75701038961 11% 3.23 3.59 11
3.2 3.75701038961 31% 3.40 3.69 11
4.2 4.850838961039 42% 4.03 4.48 13
6.11 5.944667532468 3% 4.82 5.37 15
7.17 7.038496103896 2% 5.61 6.26 17
8.23 8.132324675325 1% 6.40 7.15 19
9.29 9.226153246753 0% 7.20 8.03 21
411%

0.1823519621 -1.250754387341 Atom count

0.0080903624 0.213372829793
R^2 0.9621229923 0.581576169688 R^2
F 508.02481485 20 F
171.82966045 6.76461682298

0.5519681877 -2.906678984576
0.02342019 0.26449831335
R^2 0.9652447686 0.557094490521 R^2
F 555.45293798 20 F
172.38719185 6.207085427378

8 10

0.0009461742 1.33815090574
0.0001191441 0.354354889104
R^2 0.759228292 1.466295488193 R^2
F 63.066238006 20 F
135.5938281 43.00044917392

8.8626534726 -4.241630932747
2.2522759116 1.818748455594
R^2 0.4363663604 2.24345428419
F 15.484042463 20
77.932534768 100.661742505
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

0.1823047619 -2.076741991342 0.55196818766 -2.35471079692

0.00625672184 0.189221760703 0.02342019 0.24379915676
0.9769847628 0.4533425665917 R^2 0.96524476863 0.55709449052
848.989523233 20 F 555.452937976 20
174.483887619 4.1103896536797 172.387191845 6.20708542738

0.27077245509 -2.4322634730539 1.10493025004 -2.63445648974

0.01597953425 0.3418411808666 0.04427175625 0.24017213546
0.93488129786 0.7625558191015 R^2 0.96889081672 0.52706366331
287.131428361 20 F 622.896980704 20
166.964449728 11.62982754491 173.038355169 5.55592210364

0.00571867299 0.9314636620228 0.51463041305 -1.43046919468

0.00056354358 0.3084382530733 0.04322543235 0.41038300054
0.83736647998 1.2051019867379 R^2 0.87634968525 1.05079109715
102.97587851 20 F 141.746454432 20
149.548861304 29.045415968794 156.511038676 22.083238597
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
10

0
-2 0 2 4 6 8 10

-2
 0
-2 0 2 4 6 8 10

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -0.83820029028 9% -0.27 -0.27 2
-0.31 -0.3170723616 0% -0.17 -0.22 3
-1.11 -1.21779459534 1% -1.02 -1.04 4
0.25 0.204055567074 0% 0.46 0.48 4
-0.62 -0.69666666667 1% -0.49 -0.47 5
0.79 0.72518349575 0% 0.86 0.92 5
-0.36 -0.17553873799 3% -0.02 0.05 6
1.39 1.246311424425 2% 1.25 1.37 6
1.88 1.7674393531 1% 1.65 1.81 7
1.68 1.7674393531 1% 1.82 1.91 7
1.8 1.7674393531 0% 1.82 1.91 7
3.05 2.80969521045 6% 2.44 2.7 9
2.64 2.80969521045 3% 2.61 2.8 9
2.75 2.80969521045 0% 2.61 2.8 9
3.01 3.330823139125 10% 3.00 3.24 10
4.09 3.8519510678 6% 3.23 3.59 11
3.2 3.8519510678 43% 3.40 3.69 11
4.2 4.89420692515 48% 4.03 4.48 13
6.11 5.936462782501 3% 4.82 5.37 15
7.17 6.978718639851 4% 5.61 6.26 17
8.23 8.020974497201 4% 6.40 7.15 19
9.29 9.063230354551 5% 7.20 8.03 21
151%

Atom count
/Aliphatic Atom

0.7109250812 -1.611647314949 -1.169531066418

0.0923657205 0.281353307317 0.1972411510232
R^2 0.991560113 0.281660070964 #N/A
F 1116.1074897 19 #N/A
177.08696176 1.5073155159306 #N/A

1.7562603365 -0.163819598725 -2.674501201148

0.3241011624 0.080855467354 0.2243246087625
R^2 0.9744178949 0.490371371966 #N/A
F 361.85333364 19 #N/A
174.02545971 4.568817566435 #N/A
8 10
8 10

-0.06112885 1.473259576016 -3.088380767127

0.1153337538 0.696399943198 0.8906807188365
R^2 0.9693440695 0.536802117108 #N/A
F 300.39109956 19 #N/A
173.11930353 5.474973745702 #N/A
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

-1.6116473149492 0.71092508121 0.4421162485313

0.2813533073175 0.09236572052 0.4551737758154
R^2 0.9915601130173 0.28166007096 #N/A R^2
F 1116.1074897122 19 #N/A F
177.0869617568 1.50731551593 #N/A

-0.0611288504901 1.47325957602 -3.088380767127

0.1153337538061 0.6963999432 0.8906807188365
R^2 0.969344069534 0.53680211711 #N/A R^2
F 300.39109955511 19 #N/A F
173.11930352703 5.4749737457 #N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95

-0.2289490552 1.00854204254 -3.2055193

0.0964810159 0.19355791749 0.26956447
0.97319043242 0.50199786888 #N/A
344.851108793 19 #N/A
173.806241926 4.78803534683 #N/A

0.31268071286 0.00273479206 -0.65219588

0.06011704895 0.00068340539 0.36609214
0.93290181686 0.7941679368 #N/A
132.083565379 19 #N/A
166.610925748 11.983351525 #N/A
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
16

14

12

10

0
-2 0 2 4 6 8 10
 4

0
-2 0 2 4 6 8 10

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -1.04508694821 26% -0.27 -0.27 2
-0.31 -0.52224290901 5% -0.17 -0.22 3
-1.11 -1.04434031285 0% -1.02 -1.04 4
0.25 -0.26215445934 26% 0.46 0.48 4
-0.62 -0.52149627365 1% -0.49 -0.47 5
0.79 0.260689579864 28% 0.86 0.92 5
-0.36 0.001347765554 13% -0.02 0.05 6
1.39 1.046289208594 12% 1.25 1.37 6
1.88 1.569133247796 10% 1.65 1.81 7
1.68 1.569133247796 1% 1.82 1.91 7
1.8 1.306377658268 24% 1.82 1.91 7
3.05 2.614821326199 19% 2.44 2.7 9
2.64 2.614821326199 0% 2.61 2.8 9
2.75 2.352065736671 16% 2.61 2.8 9
3.01 3.137665365401 2% 3.00 3.24 10
4.09 3.660509404603 18% 3.23 3.59 11
3.2 3.397753815075 4% 3.40 3.69 11
4.2 4.443441893478 6% 4.03 4.48 13
6.11 5.489129971882 39% 4.82 5.37 15
7.17 6.534818050285 40% 5.61 6.26 17
8.23 7.580506128689 42% 6.40 7.15 19
9.29 14.66957276624 2894% 7.20 8.03 21
3226%

Atom count
/Chain Atom
county/Platt
index

-0.131377794764 -1.175945920122 0.653848516284 0.001774999318

0.048464093112 0.291833854083 0.0826924071152 0.426239328218
R^2 0.994006846443 0.243851380982 #N/A #N/A
F 995.1423773477 18 #N/A #N/A
177.5239343446 1.070342928121 #N/A #N/A

-0.06739164685 2.168303936585 -0.165323172635 -3.1752986417

0.107119463451 0.733106989427 0.0822073152286 0.828023816073
R^2 0.974968313361 0.498359307248 #N/A #N/A
F 233.6961933319 18 #N/A #N/A

8 10
 174.1237612886 4.470515984176 #N/A #N/A

8 10

1.725460828772 0.22370545591 0.0032272228291 -1.4378459944

1.354710864384 0.091539456642 0.0007756990714 0.714326084777
R^2 0.938449083012 0.781474444555 #N/A #N/A
F 91.48026989118 18 #N/A #N/A
167.6016357379 10.992641534872 #N/A #N/A
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

-1.1230621E+14 0.6899572282695 1.1230621E+14 1.1230621E+14

7.6237975E+13 0.0912618744398 7.6237975E+13 7.6237975E+13
R^2 0.99223767589 0.2748883230159 #N/A #N/A
F 766.964374067 18 #N/A #N/A
173.86374482 1.3601446223491 #N/A #N/A

0.00017751833 -0.238781469047 2.38228246049 -3.88225938472

0.0001497719 0.1883877290869 1.03104489797 1.10697134156
R^2 0.97156344217 0.5311730464086 #N/A #N/A
F 204.996001535 18 #N/A #N/A
173.515670779 5.0786064941571 #N/A #N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95

6.14650499 0.02215823 -2.56788223 -1.31122728

4.49815253 0.20657258 2.62414461 1.41112805
R^2 0.97571009 0.49091971 #N/A #N/A
F 241.016148 18 #N/A #N/A
174.256238 4.33803892 #N/A #N/A

0.15235173 0.01617335 -0.00208298 -0.5292728

0.07189493 0.00437619 0.00067259 0.30637853
R^2 0.95622616 0.65902948 #N/A #N/A
F 131.068164 18 #N/A #N/A
170.77652 7.81775747 #N/A #N/A
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
10

0
-2 0 2 4 6 8 10

-2
 2

0
-2 0 2 4 6 8 10

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -0.51957576916 0% -0.27 -0.27 2
-0.31 -0.71564013904 16% -0.17 -0.22 3
-1.11 -0.95418685206 2% -1.02 -1.04 4
0.25 0.233313147941 0% 0.46 0.48 4
-0.62 -1.43128027809 66% -0.49 -0.47 5
0.79 0.744766434926 0% 0.86 0.92 5
-0.36 -0.2323269911 2% -0.02 0.05 6
1.39 1.318719721912 1% 1.25 1.37 6
1.88 1.830173008897 0% 1.65 1.81 7
1.68 1.591626295882 1% 1.82 1.91 7
1.8 1.591626295882 4% 1.82 1.91 7
3.05 2.790579582867 7% 2.44 2.7 9
2.64 2.552032869853 1% 2.61 2.8 9
2.75 2.552032869853 4% 2.61 2.8 9
3.01 3.125986156838 1% 3.00 3.24 10
4.09 3.938486156838 2% 3.23 3.59 11
3.2 3.699939443823 25% 3.40 3.69 11
4.2 4.898892730808 49% 4.03 4.48 13
6.11 6.046799304779 0% 4.82 5.37 15
7.17 6.94470587875 5% 5.61 6.26 17
8.23 7.96761245272 7% 6.40 7.15 19
9.29 9.115519026691 3% 7.20 8.03 21
107%

Atom count
/Chain Atom
county/Platt
index/Aliphatic
bond
-0.119273356507 -37667072234087 0.652074704105 37667072234086
0.055608762671 77600304066626 0.0848864882197 77600304066626
R^2 0.994122609865 0.2500894343 #N/A #N/A
F 718.86007138 17 #N/A #N/A
179.8436223383 1.063260327522 #N/A #N/A

-2.04536597E-06 -0.065373405325 2.1610121605355 -0.16608003911

0.000186681514 0.214665472343 1.0059713048281 0.10921313781
R^2 0.974968490119 0.512805685955 #N/A #N/A
F 165.5360025277 17 #N/A #N/A
174.1237928564 4.470484416319 #N/A #N/A
8 10
8 10

1.738731287848 0.062397188397 0.0166942883328 -0.00208680741

1.097337475099 0.089396209176 0.0042162030021 0.000646031923
R^2 0.961859002142 0.633002367199 #N/A #N/A
F 107.1786525956 17 #N/A #N/A
171.7825133258 6.811763946961 #N/A #N/A
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

3.7667072E+13 -1.88890330625 -0.204012317352 -0.17837540391 0.68423267923

7.7600304E+13 2.5114027945 0.1083186363993 1.35882783693 0.09294650836
#N/A R^2 0.99419985503 0.2468474998124 #N/A #N/A
#N/A F 728.490306123 17 #N/A #N/A
#N/A 177.558404574 1.0358726987814 #N/A #N/A

-3.16654949221 0.0017112209 -5.5259834E-05 -0.24423518167 2.34249368815

1.16773867603 0.00642894151 0.0008879518737 0.19452873986 1.06923338281
#N/A R^2 0.97168146203 0.5454371599013 #N/A #N/A
#N/A F 145.828369328 17 #N/A #N/A
#N/A 173.536748451 5.0575288218207 #N/A #N/A
-1.32073916102
0.5797461607
#N/A
#N/A
#N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95

-0.4313242148 -0.06292044 6.41214181 0.01571046 -2.49823795 -1.81577228

0.71954964096 0.1076106 4.6051737 0.21074448 2.67612581 1.67673993
#N/A R^2 0.97618894 0.50014812 #N/A #N/A #N/A
#N/A F 174.238514 17 #N/A #N/A #N/A
#N/A 174.341759 4.25251833 #N/A #N/A #N/A

-3.7666379486 -0.34389984 -0.0124682 0.00129734 0.44343276 -2.16013341

1.21686887582 0.19411108 0.01126706 0.00138053 0.16439283 0.65965759
#N/A R^2 0.96934599 0.56748314 #N/A #N/A #N/A
#N/A F 134.394172 17 #N/A #N/A #N/A
#N/A 173.119646 5.47463098 #N/A #N/A #N/A
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
10

0
-2 0 2 4 6 8 10
 2

0
-2 0 2 4 6 8 10

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -0.61666532691 1% -0.27 -0.27 2
-0.31 -0.27799449195 0% -0.17 -0.22 3
-1.11 -1.25448386442 2% -1.02 -1.04 4
0.25 0.120516135581 2% 0.46 0.48 4
-0.62 -0.77038328276 2% -0.49 -0.47 5
0.79 0.645763626582 2% 0.86 0.92 5
-0.36 -0.37187265523 0% -0.02 0.05 6
1.39 1.171011117584 5% 1.25 1.37 6
1.88 1.758758608586 1% 1.65 1.81 7
1.68 1.464137972306 5% 1.82 1.91 7
1.8 1.590874835776 4% 1.82 1.91 7
3.05 2.809253590589 6% 2.44 2.7 9
2.64 2.514632954309 2% 2.61 2.8 9
2.75 2.514632954309 6% 2.61 2.8 9
3.01 3.10238044531 1% 3.00 3.24 10
4.09 3.734748572592 13% 3.23 3.59 11
3.2 3.440127936312 6% 3.40 3.69 11
4.2 5.160243554595 92% 4.03 4.48 13
6.11 5.835738536598 8% 4.82 5.37 15
7.17 7.011233518601 3% 5.61 6.26 17
8.23 8.186728500604 0% 6.40 7.15 19
9.29 9.112223482608 3% 7.20 8.03 21
104%

Atom count
/Chain Atom
county/Platt
index/Aliphatic
bond /Raindic
index

-3.16842158676099 -0.226520857809 -83064745627531 0.700902839301

2.89024845933309 0.112607866221 88148640132419 0.096070988322
R^2 0.99449827257365 0.25078255313 #N/A #N/A
F 578.435503183041 16 #N/A #N/A
181.894507166647 1.0062702232665 #N/A #N/A

-0.01185138614943 0.001436438896 0.1401091200504 2.222575063542

0.00894287200455 0.001100720018 0.2610754194207 0.985411556655
R^2 0.97744431696635 0.501766623404 #N/A #N/A
F 138.671119363823 16 #N/A #N/A

8 10
 174.565961362939 4.028315909788 #N/A #N/A
8 10
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

8.3064746E+13 83064745627530 0.0315105667223 -2.17541365798 -0.20510321492

8.814864E+13 88148640132419 0.0557977143554 2.61300069777 0.11057278382
#N/A #N/A R^2 0.9943132064829 0.25194602326 #N/A
#N/A #N/A F 559.50726031949 16 #N/A
#N/A #N/A 177.57864849455 1.01562877818 #N/A

-0.32670453233 -3.2751081472984 -0.118651589552 -0.00346658577 0.00048626822

0.16158621788 1.1455336747334 0.2636139872561 0.01325528061 0.00150824614
#N/A #N/A R^2 0.9720355382062 0.55869786353 #N/A
#N/A #N/A F 111.23095252801 16 #N/A
#N/A #N/A 173.59998442934 4.99429284339 #N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95

-0.1676127691 0.697301787 -0.16184152 0.00011187 -0.17182246 8.21700097 0.11708497

1.3870247487 0.09764822327 0.87582558 0.0002154 0.2367896 5.85121697 0.29070229
#N/A #N/A #N/A R^2 0.97658369 0.51124962 #N/A #N/A
#N/A #N/A #N/A F 133.456892 16 #N/A #N/A
#N/A #N/A #N/A 174.412259 4.18201877 #N/A #N/A

-0.0666914025 1.87411141818 -3.57830032 0.09039927 -0.33784318 -0.01182162 0.00122402

0.44192829491 1.51077185146 1.31481456 1.31231632 0.2185241 0.0149313 0.00177681
#N/A #N/A #N/A R^2 0.96935508 0.58486151 #N/A #N/A
#N/A #N/A #N/A F 101.221866 16 #N/A #N/A
#N/A #N/A #N/A 173.121269 5.47300783 #N/A #N/A
-3.32594396 -1.84385556
3.16592685 1.71481036
#N/A #N/A
#N/A #N/A
#N/A #N/A

0.43384166 -2.16600872
0.21929744 0.68518786
#N/A #N/A
#N/A #N/A
#N/A #N/A
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
12

10

0
-2 0 2 4 6 8 10
 4

0
-2 0 2 4 6 8 10

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -0.64059453868 1% -0.27 -0.27 2
-0.31 -0.2496139632 0% -0.17 -0.22 3
-1.11 -1.08791479938 0% -1.02 -1.04 4
0.25 0.340486295023 1% 0.46 0.48 4
-0.62 -0.76071334404 2% -0.49 -0.47 5
0.79 0.883509579575 1% 0.86 0.92 5
-0.36 -0.24137185658 1% -0.02 0.05 6
1.39 1.407934522946 0% 1.25 1.37 6
1.88 1.916566068149 0% 1.65 1.81 7
1.68 1.670991339904 0% 1.82 1.91 7
1.8 1.676074795816 2% 1.82 1.91 7
3.05 2.904568960214 2% 2.44 2.7 9
2.64 2.594789883798 0% 2.61 2.8 9
2.75 2.573713598596 3% 2.61 2.8 9
3.01 3.018359558058 0% 3.00 3.24 10
4.09 3.875204226496 5% 3.23 3.59 11
3.2 3.467561485762 7% 3.40 3.69 11
4.2 4.856182144662 43% 4.03 4.48 13
6.11 5.872256703335 6% 4.82 5.37 15
7.17 6.952677092041 5% 5.61 6.26 17
8.23 8.128207105231 1% 6.40 7.15 19
9.29 9.431125142279 2% 7.20 8.03 21
82%

Atom count
/Chain Atom
county/Platt
index/Harary
index /Raindic
index/Hyper
wiener

0.00018780643204 -0.149029798808 0.6465373977525 -0.04026313157

9.89114242984E-05 0.108252113689 2.8426376459718 0.134355252163
R^2 0.99541515521879 0.233641754275 #N/A #N/A
F 542.77472996421 15 #N/A #N/A
177.77545023262 0.818827040107 #N/A #N/A

0.01328654573589 -3.163834020073 -0.224774950547 -7.4924211E+13

0.06126966532388 2.941330148452 0.1148775854136 97242228713199
R^2 0.99453154216855 0.255208233955 #N/A #N/A

8 10
 F 454.667281353356 15 #N/A #N/A
177.678270238819 0.976968640178 #N/A #N/A
8 10

-0.01027272348354 0.0012710008 0.0882777094496 3.605934904974

0.01325169324385 0.001511096595 0.4124092098688 8.396060668569
R^2 0.97748566963694 0.517747078503 #N/A #N/A
F 108.540388929441 15 #N/A #N/A
174.573346713257 4.02093055947 #N/A #N/A
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

-1.50071555453 0.7142005472028 -0.16890661394

1.46540044771 0.090990242758 0.81220401772
#N/A #N/A #N/A
#N/A #N/A #N/A
#N/A #N/A #N/A

0.70477976276 74924211436987 7.4924211E+13

0.09938759616 97242228713200 9.7242229E+13
#N/A #N/A #N/A
 #N/A #N/A #N/A
#N/A #N/A #N/A

-0.24024219554 -0.7642437581904 -2.95671566779

0.54693914167 4.6043041783764 2.25314733059
#N/A #N/A #N/A
#N/A #N/A #N/A
#N/A #N/A #N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
12

10

0
-2 0 2 4 6 8 10

-2
 4

0
-2 0 2 4 6 8 10

-2

-4
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -0.64059453868 1% -0.27 -0.27 2
-0.31 -0.19137192191 1% -0.17 -0.22 3
-1.11 -2.69671601911 252% -1.02 -1.04 4
0.25 0.365783980892 1% 0.46 0.48 4
-0.62 -0.57316387665 0% -0.49 -0.47 5
0.79 0.913373568616 2% 0.86 0.92 5
-0.36 -0.0442750123 10% -0.02 0.05 6
1.39 1.624094040756 5% 1.25 1.37 6
1.88 2.063772978798 3% 1.65 1.81 7
1.68 1.814230332841 2% 1.82 1.91 7
1.8 1.871061940624 1% 1.82 1.91 7
3.05 3.026926696831 0% 2.44 2.7 9
2.64 2.698431746757 0% 2.61 2.8 9
2.75 2.672192678125 1% 2.61 2.8 9
3.01 3.028199195768 0% 3.00 3.24 10
4.09 4.085439595173 0% 3.23 3.59 11
3.2 3.638061363166 19% 3.40 3.69 11
4.2 4.896392088918 48% 4.03 4.48 13
6.11 5.987545968774 1% 4.82 5.37 15
7.17 7.141829818614 0% 5.61 6.26 17
8.23 8.393544848459 3% 6.40 7.15 19
9.29 9.528364894474 6% 7.20 8.03 21
82%

Atom count
/Chain Atom
county/Platt
index/Harary
index /Raindic
index/Hyper
wiener/Aliphatic
bond

0.00020435685349 -0.189708351023 -0.448150628499 -0.05247267287

0.00010039259873 0.114528054493 3.0149317729296 0.135334586002
R^2 0.99577810198565 0.234589480392 #N/A #N/A
F 471.720585670337 14 #N/A #N/A
181.718831577984 0.770451140349 #N/A #N/A

0.00585368970388 -0.000469575901 -0.29630429664 2.962511827877

8 10
 0.00636786142051 0.000722003674 0.1936706301371 3.809505960165
R^2 0.99567614033579 0.234858101803 #N/A #N/A
8 10
F 460.549702192132 14 #N/A #N/A
177.822060680969 0.772216591758 #N/A #N/A

-0.46010747576536 -0.009633187995 0.001179510934 0.114069952908

1.47529754391633 0.013822359762 0.0015860929795 0.433372960543
R^2 0.97764100970544 0.534067124741 #N/A #N/A
F 87.4494775323777 14 #N/A #N/A
174.601089560523 3.993187712205 #N/A #N/A
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

-1.0183026E+14 0.7258531414506 1.0183026E+14101830257028096

9.0357857E+13 0.0919425807032 9.0357857E+13 90357856721988
#N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A

0.15687680405 -2.885332755862 0.74359154523 0.5341607026266

0.25343878462 2.1067911043259 0.09689118149 1.1187116343111
#N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A

16.5594235087 0.7747421676175 -8.90481846698 1.0236442335135

42.4276738304 3.3030053725456 26.5306731196 12.972600286735
#N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95
ITEM COMPUESTO Fórmula SMILES
1 Formic acid C1H2O2 C(=O)O
2 Acetic acid C2H4O2 CC(=O)O
3 Hydroxyacetic acid C2H4O3 C(C(=O)O)O
4 Propanoic Acid C3H6O2 CCC(=O)O
5 2-Hydroxypropanoic acid C3H6O3 CC(C(=O)O)O
6 Butanoic acid C4H8O2 CCCC(=O)O
7 2-Hydroxybutanoic acid C4H8O3 CCC(C(=O)O)O
8 Pentanoic acid C5H10O2 CCCCC(=O)O
9 Hexanoic acid C6H12O2 CCCCCC(=O)O
10 2-Ethylbutanoic acid C6H12O2 CCC(CC)C(=O)O
11 2-Methylpentanoic acid C6H12O2 CCCC(C)C(=O)O
12 Octanoic acid C8H16O2 CCCCCCCC(=O)O
13 2-Ethylhexanoic acid C8H16O2 CCCCC(CC)C(=O)O
14 2-Propylpentanoic acid C8H16O2 CCCC(CCC)C(=O)O
15 2-propylhexanoic acid C9H18O2 CCCCC(CCC)C(=O)O
16 Decanoic acid C10H20O2 CCCCCCCCCC(=O)O
17 2-Propylheptanoic acid C10H20O2 CCCCCC(CCC)C(=O)O
18 Dodecanoic acid C12H24O2 CCCCCCCCCCCC(=O)O
19 Tetradecanoic acid C14H28O2 CCCCCCCCCCCCCC(=O)O
20 Hexadecanoic acid C16H32O2 CCCCCCCCCCCCCCCC(=O)O
21 Octadecanoic acid C18H36O2 CCCCCCCCCCCCCCCCCC(=O)O
22 Eicosanoic acid C20H40O2 CCCCCCCCCCCCCCCCCCCC(=O)O

Log P calculado
8

0
-2 0 2 4 6 8 10
 3

0
-2 0 2 4 6 8 10

-1

-2
 Log Pex Log P calculado ERROR Log P (Marvin) Log P (OCHEM)
Aliphatic bond count
-0.54 -0.6326784157 1% -0.27 -0.27 2
-0.31 -0.28171776394 0% -0.17 -0.22 3
-1.11 -1.10212561614 0% -1.02 -1.04 4
0.25 0.397874383861 2% 0.46 0.48 4
-0.62 -0.61083614884 0% -0.49 -0.47 5
0.79 2.428274563811 268% 0.86 0.92 5
-0.36 -0.17374946677 3% -0.02 0.05 6
1.39 2.685080497882 168% 1.25 1.37 6
1.88 2.923568895165 109% 1.65 1.81 7
1.68 2.767084482436 118% 1.82 1.91 7
1.8 2.774303734434 95% 1.82 1.91 7
3.05 3.376992092105 11% 2.44 2.7 9
2.64 3.094465625695 21% 2.61 2.8 9
2.75 3.051098393019 9% 2.61 2.8 9
3.01 3.200063057056 4% 3.00 3.24 10
4.09 3.827945983867 7% 3.23 3.59 11
3.2 3.369122046257 3% 3.40 3.69 11
4.2 4.305373222411 1% 4.03 4.48 13
6.11 4.821893209223 166% 4.82 5.37 15
7.17 5.388462278307 317% 5.61 6.26 17
8.23 6.008509622986 494% 6.40 7.15 19
9.29 6.677937295902 682% 7.20 8.03 21
77%

Atom count
/Chain Atom
county/Platt
index/Harary
index /Raindic
index/Hyper
wiener/Aliphatic
bond/Wiener
index

0.00435503053095 -0.000287194005 -0.293203659755 1.438345471901

0.00660454894916 0.000752270469 0.1947371468176 4.170547435391
R^2 0.99594682556359 0.236116313723 #N/A #N/A
F 399.295321958859 13 #N/A #N/A
178.088631983606 0.724761876883 #N/A #N/A

8 10
 0.55226150254799 0.005441909956 -0.00039816945 -0.33574864329
0.66969703316264 0.006461224241 0.0007355132168 0.201676706522
R^2 0.99589108026231 0.23758877708 #N/A #N/A
F 393.856076228543 13 #N/A #N/A
8 10
177.860447721802 0.733829550925 #N/A #N/A
Atom count Chain atom count Platt index Randic index Harary indexHyper wiener index
5 3 2 1.41 2.5 5
8 4 6 1.73 4.5 12
9 5 8 2.27 6.67 28
11 5 8 2.27 6.67 28
12 6 12 2.64 9.33 47
14 6 10 2.77 9 58
15 7 14 3.18 12 83
17 7 12 3.27 11.48 108
20 8 14 3.77 14.1 185
20 8 16 3.72 14.92 129
20 8 16 3.68 14.73 143
26 10 18 4.77 19.68 453
26 10 20 4.72 20.83 317
26 10 20 4.72 20.95 300
29 11 22 5.22 24.08 441
32 12 22 5.77 25.65 938
32 12 24 5.72 27.25 638
38 14 26 6.77 31.94 1732
44 16 30 7.77 38.52 2943
50 18 34 8.77 45.35 4695
56 20 38 9.77 52.4 7128
62 22 42 10.77 59.65 10398

0.09601868197 -86625181417216 0.74597952815 86625181417214 8.6625181E+13

0.26318456691 93823686639368 0.09744459046 93823686639369 9.3823687E+13
#N/A #N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A #N/A
-12.5996035217 -1.0526339251103 6.83889758315 0.7599997109557 -4.16638767283
19.2607998557 1.4889468098647 11.9830932957 0.1000168807619 5.81135750612
#N/A #N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A #N/A
#N/A #N/A #N/A #N/A #N/A
Wiener index Wiener polarity fsp3
4 0 0
9 0 0.5
18 2 0.5
18 2 0.67
29 4 0.67
32 3 0.75
46 6 0.75
52 4 0.8
79 5 0.83
67 8 0.83
70 7 0.83
158 7 0.88
134 10 0.88
131 10 0.88
176 11 0.89
277 9 0.9
232 12 0.9
444 11 0.92
667 13 0.93
954 15 0.94
1313 17 0.94
1752 19 0.95