Molecule

ID:76598

General Information
Structure
Molecular Formula
C₆H₇N₇O₂
Molecular Mass
209.16548
Exact Mass
209.0661225
Charge
0
InChI
InChI=1S/C6H7N7O2/c1-2-3(5(8)14)9-12-13(2)6-4(7)10-15-11-6/h1H3,(H2,7,10)(H2,8,14)
InChIKey
ACBYLGODCAHMQF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1C)c1nonc1N
Isomeric Smiles
n1c(n2c(c(nn2)C(=O)N)C)c(no1)N
Calculated Properties
JChem
Acid pKa
12.443157
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.93692535
LogD (pH = 7.4)
-0.9369266
Log P
-0.9369252
Molar Refractivity
52.3308
Polarizability
17.070288
Polar Surface Area
138.74
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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