Molecule

ID:18196

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
InChIKey
YZBKAIKDSQEETA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(c1)cc(n2)C(=O)O
Isomeric Smiles
c1(nc2n(c1)cc(cc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0114796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.65534985
LogD (pH = 7.4)
-1.9439555
Log P
-0.17664418
Molar Refractivity
47.6254
Polarizability
17.613216
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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