Molecule

ID:124271

General Information
Structure
Molecular Formula
C₅H₉N₅O₃
Molecular Mass
187.15666
Exact Mass
187.07053917
Charge
0
InChI
InChI=1S/C5H8N4.HNO3/c6-5-7-4(8-9-5)3-1-2-3;2-1(3)4/h3H,1-2H2,(H3,6,7,8,9);(H,2,3,4)
InChIKey
ZEZKKTLTGAPPGU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)C1CC1.[O-][N+](=O)O
Isomeric Smiles
n1c([nH]nc1N)C1CC1.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
13.155104
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3427401
LogD (pH = 7.4)
0.34361923
Log P
0.34363118
Molar Refractivity
35.4058
Polarizability
12.143083
Polar Surface Area
67.59
Rotatable Bonds
1
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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