Molecule

ID:79263

General Information
Structure
Molecular Formula
C₁₂H₉ClO₂S
Molecular Mass
252.71666
Exact Mass
252.00117821
Charge
0
InChI
InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKey
WPNAGQJVWAFQJV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1cccc2c1c(Cl)ccc2
Isomeric Smiles
S(c1c2c(cccc2ccc1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.053932
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9038581
LogD (pH = 7.4)
0.23431048
Log P
3.3616338
Molar Refractivity
66.3041
Polarizability
26.941788
Polar Surface Area
37.3
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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