Molecule

ID:79249

General Information
Structure
Molecular Formula
C₁₂H₈ClNO₂S
Molecular Mass
265.71542
Exact Mass
264.99642718
Charge
0
InChI
InChI=1S/C12H8ClNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKey
FPKVNUOJWZFDNZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Sc1ncccc1C(=O)O
Isomeric Smiles
S(c1c(cccn1)C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.6541018
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9461612
LogD (pH = 7.4)
0.47277087
Log P
3.800408
Molar Refractivity
68.9597
Polarizability
26.290653
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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