Molecule

ID:50818

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKey
JGCFLHOSBGDGHT-UHFFFAOYSA-N
Canonic Smiles
Clc1cn2c(c1)c(=O)[nH]cn2
Isomeric Smiles
c12n(cc(c1)Cl)nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
9.652134
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.15207124
LogD (pH = 7.4)
0.14995614
Log P
0.15210278
Molar Refractivity
41.5207
Polarizability
14.719939
Polar Surface Area
46.39
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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