Molecule

ID:44760

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClOS
Molecular Mass
198.66928
Exact Mass
197.99061352
Charge
0
InChI
InChI=1S/C9H7ClOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,11H,5H2
InChIKey
LKONFPJHMRSPAD-UHFFFAOYSA-N
Canonic Smiles
OCc1sc2c(c1)c(Cl)ccc2
Isomeric Smiles
c12c(sc(c1)CO)cccc2Cl
Calculated Properties
JChem
Acid pKa
14.345333
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.818405
LogD (pH = 7.4)
2.818405
Log P
2.818405
Molar Refractivity
50.8029
Polarizability
20.821981
Polar Surface Area
20.23
Rotatable Bonds
1
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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