Molecule

ID:85503

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClOS
Molecular Mass
248.72796
Exact Mass
248.00626359
Charge
0
InChI
InChI=1S/C13H9ClOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H
InChIKey
LLNOMBQBEKFPFK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)/C=C/c1cscc1
Isomeric Smiles
s1cc(/C=C/C(=O)c2ccc(cc2)Cl)cc1
Calculated Properties
JChem
Acid pKa
16.361048
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.2748117
LogD (pH = 7.4)
4.2748117
Log P
4.2748117
Molar Refractivity
68.7876
Polarizability
25.84492
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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