Molecule

ID:73893

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂S
Molecular Mass
233.71508
Exact Mass
233.02772731
Charge
0
InChI
InChI=1S/C9H12ClNO2S/c10-6-9(12)11-3-5-14-7-8-2-1-4-13-8/h1-2,4H,3,5-7H2,(H,11,12)
InChIKey
WCIBPOVANIANTL-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCSCc1ccco1
Isomeric Smiles
o1cccc1CSCCNC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.586889
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.048135
LogD (pH = 7.4)
1.0481325
Log P
1.048135
Molar Refractivity
58.4484
Polarizability
22.558794
Polar Surface Area
42.24
Rotatable Bonds
6
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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