Molecule

ID:28192

General Information
Structure
Molecular Formula
C₆H₆N₆O₂
Molecular Mass
194.15084
Exact Mass
194.05522346
Charge
0
InChI
InChI=1S/C6H6N6O2/c1-3(13)4-2-8-11-12(4)6-5(7)9-14-10-6/h2H,1H3,(H2,7,9)
InChIKey
OSMPKZVGRMIOOH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnnn1c1nonc1N
Isomeric Smiles
n1(c2c(non2)N)c(cnn1)C(=O)C
Calculated Properties
JChem
Acid pKa
12.596026
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.8953288
LogD (pH = 7.4)
-0.8953311
Log P
-0.89532846
Molar Refractivity
48.755
Polarizability
16.137222
Polar Surface Area
112.72
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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