Molecule

ID:91421

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
VFHSJTHAMJFUCK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1C(=O)O)Cl
Isomeric Smiles
Clc1c(c(ccc1)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5549514
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.72246176
LogD (pH = 7.4)
-1.3863828
Log P
2.1225839
Molar Refractivity
52.982
Polarizability
19.536015
Polar Surface Area
66.4
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
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Molecule Details
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References
Bioactivity
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