Molecule
ID:122798
General Information
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2
InChIKey
ZSWJSENIQJOSLN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1N)non2
Isomeric Smiles
c12c(c(ccc1non2)Cl)N
Calculated Properties
JChem
Acid pKa
14.506801
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0983872
LogD (pH = 7.4)
1.0983872
Log P
1.0983872
Molar Refractivity
41.64
Polarizability
16.023163
Polar Surface Area
64.94
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
No Data Available
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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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