Molecule

ID:31546

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClNO₃
Molecular Mass
249.64982
Exact Mass
249.0192708
Charge
0
InChI
InChI=1S/C12H8ClNO3/c13-8-3-1-7(2-4-8)10-6-5-9(12(16)17)11(15)14-10/h1-6H,(H,14,15)(H,16,17)
InChIKey
CBGGWZGPODAQIL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1ccc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6740193
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.31785157
LogD (pH = 7.4)
-1.8098375
Log P
1.5060542
Molar Refractivity
64.6075
Polarizability
23.878586
Polar Surface Area
66.4
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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