Molecule

ID:52838

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13)
InChIKey
MIJRRMLODIKPEA-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c1c(ncc2c1cc([nH]2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.6022627
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6377894
LogD (pH = 7.4)
-2.0862262
Log P
1.2561413
Molar Refractivity
47.9874
Polarizability
18.93308
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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