Molecule

ID:85076

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClO₂
Molecular Mass
232.66236
Exact Mass
232.02910721
Charge
0
InChI
InChI=1S/C13H9ClO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H
InChIKey
JEWKNWKYSQMIEM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/C(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)/C=C/c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.077372
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5546167
LogD (pH = 7.4)
3.5546167
Log P
3.5546167
Molar Refractivity
64.0727
Polarizability
24.064543
Polar Surface Area
30.21
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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