Molecule

ID:90792

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c10-6-13-5-9(12)7-3-1-2-4-8(7)11/h1-4,11H,5H2
InChIKey
LQAMXNSPRMVZLA-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccccc1O
Isomeric Smiles
O=C(c1c(cccc1)O)CSC#N
Calculated Properties
JChem
Acid pKa
10.090659
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1600742
LogD (pH = 7.4)
2.159207
Log P
2.1600852
Molar Refractivity
52.0284
Polarizability
19.473778
Polar Surface Area
61.09
Rotatable Bonds
3
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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