Molecule

ID:80331

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₄O₂
Molecular Mass
224.6039
Exact Mass
224.0101031
Charge
0
InChI
InChI=1S/C8H5ClN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKey
OSXJGDGNJRHIKP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)n1cnnn1
Isomeric Smiles
n1nncn1c1c(cc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0894759
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1080976
LogD (pH = 7.4)
-2.1906607
Log P
1.2722977
Molar Refractivity
55.0539
Polarizability
19.99018
Polar Surface Area
80.9
Rotatable Bonds
2
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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