Molecule

ID:122188

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO₂S
Molecular Mass
252.71666
Exact Mass
252.00117821
Charge
0
InChI
InChI=1S/C12H9ClO2S/c1-7-6-10(12(14)15)16-11(7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
InChIKey
QCPPOOWOUSJPRA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1sc(cc1C)C(=O)O
Isomeric Smiles
s1c(c(cc1C(=O)O)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.3480024
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1678991
LogD (pH = 7.4)
0.8896254
Log P
4.3051076
Molar Refractivity
64.9704
Polarizability
25.902628
Polar Surface Area
37.3
Rotatable Bonds
2
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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