Seminario FFQ QU PR1

Chemsketch

http://www.acdlabs.com/resources/freeware/chemsketch/
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 Chemsketch

Structure mode erase template

“goodies”

Select, Bonds, Reflexion,

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Simple draw mode

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 Chemsketch
Structure mode
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 Chemsketch Generate O
S
NH2
H3C O

OH

2-(1-amino-2-oxopropyl)benzoic acid

* NH2
H3C O

OH

Calculate

Molecular Formula = C10H11NO3

Formula Weight = 193.19924

Molar Volume = 152.8 ± 3.0 cm 3

Monoisotopic Mass = 193.073893 Da

Nominal Mass = 193 Da
Average Mass = 193.1992 Da
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Template window

Up to 15
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 Chemsketch
Template organiser
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 Chemsketch
Create a structure
Periodic Table of elements

O
NH2
H3C O

OH

O
NH2
H3C O

-
O
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 Chemsketch
Table of radicals
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 Chemsketch
Gadgets Mass spec scissors

O
NH2
H3C O

O OH
NH2
H3C O

OH

O
NH2
H3C O
CHO2
44.9977 Da
OH

C9H10NO
148.0762 Da
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 Chemsketch
Gadgets Tautomeric forms

O
NH2
H3C O

OH
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 Chemsketch
Gadgets 3D optimisation

O
NH2
H3C O

H H
OH O
H NH
H
H
O H
H O

H H
H

H H H
H H
H ONH NO O HN O H HO
O H
O H H O H NH H
H O H H O H O
H H H
H H H O
H H H
H H H H HH
H

H H H H H
H H H
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 Chemsketch
3D-viewer

O
NH2
H3C O

OH
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