Molecule

ID:55173

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₅O₃
Molecular Mass
243.26298
Exact Mass
243.13313943
Charge
0
InChI
InChI=1S/C9H16N4.HNO3/c10-9-11-8(12-13-9)6-5-7-3-1-2-4-7;2-1(3)4/h7H,1-6H2,(H3,10,11,12,13);(H,2,3,4)
InChIKey
SCJMYJGORWCOSX-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)CCC1CCCC1.[O-][N+](=O)O
Isomeric Smiles
n1c([nH]nc1N)CCC1CCCC1.[N+](=O)(O)[O-]
Calculated Properties
JChem
Acid pKa
13.266939
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8647016
LogD (pH = 7.4)
1.8659225
Log P
1.8659387
Molar Refractivity
53.7839
Polarizability
19.474262
Polar Surface Area
67.59
Rotatable Bonds
3
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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