Molecule

ID:78986

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h2-5H,1,6H2,(H,11,12)
InChIKey
KSBMXXMQUGZNSF-UHFFFAOYSA-N
Canonic Smiles
C=CCSc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)SCC=C
Calculated Properties
JChem
Acid pKa
3.6981072
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.41963372
LogD (pH = 7.4)
-1.0600452
Log P
2.1145785
Molar Refractivity
53.4416
Polarizability
20.113546
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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