Professional Documents
Culture Documents
Nama Bahan
Fenol
4-metilfenol
4-klorofenol
Nipagin
Nipasol
Sulfadiazin
Sulfamerazin
Sulfanilamid
Sulfaguanidin
Sulfadoksin
Log P
1,64
2,13
2,43
1,96
-0,66
0
0,92
-0,66
-0,17
0,88
pKa
9,86
10,05
9,4
8,47
10,43
6,48
10,43
-
BM
94,1130
108,1399
128,5578
166,1766
172,2078
250,2812
264,3080
172,2078
214,2482
310,3337
MR
27,09
32,99
31,70
44,14
43,69
64,62
69,56
43,69
53,36
79,30
DNA
RNA
Asetosal
------------MM2 Minimization-----------Pi System:
6 5 4 3 7 2 1 8
0.7367
Bend:
3.1385
Stretch-Bend:
Torsion:
0.0802
-7.7286
Non-1,4 VDW:
1,4 VDW:
5.4803
Dipole/Dipole:
Total:
-0.5232
6.8366
8.0206
------------------------------------
Metampiron
------------MM2 Minimization-----------Pi System: 14 13 12 10 9 8 7 11 15 16
Pi System:
5 2 6
0.5554
Bend:
3.2530
Stretch-Bend:
Torsion:
0.0088
0.0000
Non-1,4 VDW:
1,4 VDW:
8.1999
10.7662
Charge/Charge: -102.7409
Charge/Dipole: -7.9956
Dipole/Dipole:
Total:
0.6544
-87.2987
------------------------------------
Asam Mefenamat
------------MM2 Minimization-----------Pi System: 14 13 5 6 8 1 7 2 4 3 10 12 11 15 16
Warning: Some parameters are guessed (Quality = 1).
Iteration 76: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
2.0095
Bend:
8.5320
Stretch-Bend:
Torsion:
-16.4447
Non-1,4 VDW:
1,4 VDW:
3.1999
6.5026
Dipole/Dipole:
Total:
0.3215
1.6742
5.7948
------------------------------------
Phenobarbital
------------MM2 Minimization-----------Pi System: 13 12 11 10 14 15
Warning: Some parameters are guessed (Quality = 1).
Iteration 2: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
1.1126
Bend:
3.2145
Stretch-Bend:
Torsion:
0.1779
2.9311
Non-1,4 VDW:
1,4 VDW:
0.9052
Dipole/Dipole:
Total:
-2.2219
6.5556
12.6750
------------------------------------