Molecule

ID:113819

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₂S
Molecular Mass
229.68332
Exact Mass
228.99642718
Charge
0
InChI
InChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3
InChIKey
HHZVUGPLXAGVOJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)Cl)OC
Isomeric Smiles
c12c(sc(n1)Cl)c(ccc2OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7121422
LogD (pH = 7.4)
2.7121437
Log P
2.7121437
Molar Refractivity
55.081
Polarizability
22.672571
Polar Surface Area
31.35
Rotatable Bonds
2
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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