Molecule

ID:85010

General Information
Structure
Molecular Formula
C₁₃H₉ClO₂
Molecular Mass
232.66236
Exact Mass
232.02910721
Charge
0
InChI
InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
InChIKey
OMWSZDODENFLSV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)c1ccccc1)O
Isomeric Smiles
O=C(c1cc(ccc1O)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.6269307
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3798723
LogD (pH = 7.4)
4.182778
Log P
4.383078
Molar Refractivity
63.4192
Polarizability
24.438463
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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