Molecule

ID:65061

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-5-1-2-6-3-7(8(12)13)10-11(6)4-5/h1-4H,(H,12,13)
InChIKey
OCQTYSSQJSCICC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(c1)nc(c2)C(=O)O
Isomeric Smiles
c1c(cn2c(c1)cc(n2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.160462
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.164412
LogD (pH = 7.4)
-1.3016075
Log P
2.150661
Molar Refractivity
57.6669
Polarizability
18.236061
Polar Surface Area
54.6
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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