Molecule

ID:40972

General Information
Structure
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChIKey
COYZIYOEXGRBHQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.183149
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1635298
LogD (pH = 7.4)
-2.3187723
Log P
1.1295902
Molar Refractivity
50.9225
Polarizability
19.352623
Polar Surface Area
66.4
Rotatable Bonds
3
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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