Molecule

ID:52843

General Information
Structure
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-5-1-4-2-6(8(12)13)11-7(4)10-3-5/h1-3H,(H,10,11)(H,12,13)
InChIKey
YMSGAOPCRLRFMT-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c1(cnc2c(c1)cc([nH]2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.6176715
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4780943
LogD (pH = 7.4)
-1.9345217
Log P
1.4034262
Molar Refractivity
46.8787
Polarizability
18.252108
Polar Surface Area
65.98
Rotatable Bonds
1
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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