Molecule

ID:43629

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClO₂S
Molecular Mass
212.6528
Exact Mass
211.96987808
Charge
0
InChI
InChI=1S/C9H5ClO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
PKIXUVKUGMYKRU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc(s2)C(=O)O
Isomeric Smiles
c1(sc2c(c1)cc(cc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3229027
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0822387
LogD (pH = 7.4)
-0.17781085
Log P
3.2433376
Molar Refractivity
51.2432
Polarizability
20.731638
Polar Surface Area
37.3
Rotatable Bonds
1
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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