Molecule

ID:68105

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
MCGHMISXTKQRRF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]nc2C(=O)O
Isomeric Smiles
[nH]1nc(c2ccc(cc12)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1207743
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.40774825
LogD (pH = 7.4)
-1.5145893
Log P
1.9437855
Molar Refractivity
47.7621
Polarizability
18.884468
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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