Molecule

ID:64633

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-6-2-1-4-3-5(8(12)13)10-7(4)11-6/h1-3H,(H,10,11)(H,12,13)
InChIKey
MFMDNNLHOKXYLL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)[nH]c(c2)C(=O)O
Isomeric Smiles
c1c(nc2[nH]c(cc2c1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.6096253
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.26251915
LogD (pH = 7.4)
-1.7160586
Log P
1.6236033
Molar Refractivity
47.94
Polarizability
18.306795
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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