Molecule

ID:81099

General Information
Structure
Molecular Formula
C₇H₈N₆O₂
Molecular Mass
208.17742
Exact Mass
208.07087353
Charge
0
InChI
InChI=1S/C7H8N6O2/c8-7-5-3(10-9)1-2-4(13(14)15)6(5)11-12-7/h1-2,10H,9H2,(H3,8,11,12)
InChIKey
GEGOYVYMYUGKLG-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(c2c1c(N)n[nH]2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(c(cc1)NN)c(n[nH]2)N)[O-]
Calculated Properties
JChem
Acid pKa
14.757098
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.21609865
LogD (pH = 7.4)
0.3904192
Log P
0.39346606
Molar Refractivity
58.1184
Polarizability
20.246832
Polar Surface Area
138.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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