Molecule

ID:113795

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNS
Molecular Mass
197.68452
Exact Mass
197.00659794
Charge
0
InChI
InChI=1S/C9H8ClNS/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3
InChIKey
XODBBWCMOHPBMI-UHFFFAOYSA-N
Canonic Smiles
Clc1sc2c(n1)cc(c(c2)C)C
Isomeric Smiles
n1c(sc2c1cc(c(c2)C)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.05432
LogD (pH = 7.4)
4.054329
Log P
4.054329
Molar Refractivity
52.237
Polarizability
21.125906
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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