Molecule
ID:34489
General Information
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c7-4-2-1-3-5-6(4)8-9-10(5)11/h1-3,11H
InChIKey
XUQBZZQPEHDPFH-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nnn2O
Isomeric Smiles
c12cccc(c1nnn2O)Cl
Calculated Properties
JChem
Acid pKa
6.801561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.21194
LogD (pH = 7.4)
0.54411906
Log P
1.2330219
Molar Refractivity
50.9468
Polarizability
16.308884
Polar Surface Area
50.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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