Molecule

ID:55064

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃N₅O₃
Molecular Mass
203.19912
Exact Mass
203.1018393
Charge
0
InChI
InChI=1S/C6H12N4.HNO3/c1-4(2)3-5-8-6(7)10-9-5;2-1(3)4/h4H,3H2,1-2H3,(H3,7,8,9,10);(H,2,3,4)
InChIKey
JMYZCTUTJTXUSU-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1[nH]nc(n1)N)C.[O-][N+](=O)O
Isomeric Smiles
n1c(n[nH]c1CC(C)C)N.[N+](=O)(O)[O-]
Calculated Properties
JChem
Acid pKa
13.253478
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9947756
LogD (pH = 7.4)
0.99594307
Log P
0.99595857
Molar Refractivity
41.7831
Polarizability
14.687289
Polar Surface Area
67.59
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
No Data Available
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Molecule Details
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References
Bioactivity
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