Molecule

ID:86341

General Information
Structure
Molecular Formula
C₁₂H₉ClO₃
Molecular Mass
236.65106
Exact Mass
236.02402183
Charge
0
InChI
InChI=1S/C12H9ClO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
InChIKey
HUQOLZUHGMRQFS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1oc(c(c1)C(=O)O)C
Isomeric Smiles
o1c(c(cc1c1ccc(cc1)Cl)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.1271696
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7540674
LogD (pH = 7.4)
0.060243394
Log P
3.1419067
Molar Refractivity
60.7958
Polarizability
24.111612
Polar Surface Area
50.44
Rotatable Bonds
2
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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