Molecule

ID:75800

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
InChIKey
IGWJEWGQUFOVDP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
Isomeric Smiles
[nH]1c(=O)c2cc(ccc2[nH]c1=O)Cl
Calculated Properties
JChem
Acid pKa
9.527021
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.000952
LogD (pH = 7.4)
1.9978008
Log P
2.0009923
Molar Refractivity
48.5809
Polarizability
17.46216
Polar Surface Area
58.2
Rotatable Bonds
0
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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