Molecule

ID:76154

General Information
Structure
Molecular Formula
C₁₃H₉ClO₂
Molecular Mass
232.66236
Exact Mass
232.02910721
Charge
0
InChI
InChI=1S/C13H9ClO2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-9H
InChIKey
BLCXBCYVCDPFEU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Oc1ccc(cc1)Cl
Isomeric Smiles
O(c1ccc(cc1)C=O)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.79008
LogD (pH = 7.4)
3.79008
Log P
3.79008
Molar Refractivity
63.6876
Polarizability
24.403963
Polar Surface Area
26.3
Rotatable Bonds
3
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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