Molecule

ID:40543

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₂S
Molecular Mass
253.70472
Exact Mass
252.99642718
Charge
0
InChI
InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
OSEQLEYPYMSQBU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)Cc1ccc(Cl)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1908326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9416047
LogD (pH = 7.4)
-0.21183166
Log P
3.236921
Molar Refractivity
62.118
Polarizability
23.75307
Polar Surface Area
50.19
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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