Molecule
ID:13494
General Information
Molecular Formula
C₆H₅ClN₄O
Molecular Mass
184.5831
Exact Mass
184.01518848
Charge
0
InChI
InChI=1S/C6H5ClN4O/c1-3-4(7)5(12)11-6(10-3)8-2-9-11/h2H,1H3,(H,8,9,10)
InChIKey
IRXVAONSVXJDSS-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c2ncnn2c(=O)c1Cl
Isomeric Smiles
n12c([nH]c(c(c1=O)Cl)C)ncn2
Calculated Properties
JChem
Acid pKa
10.032611
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.87685215
LogD (pH = 7.4)
0.87590384
Log P
0.87686425
Molar Refractivity
46.8314
Polarizability
15.858451
Polar Surface Area
59.81
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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