Molecule

ID:76767

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O₃
Molecular Mass
170.12614
Exact Mass
170.04399007
Charge
0
InChI
InChI=1S/C5H6N4O3/c1-4(10)2-8-3-5(6-7-8)9(11)12/h3H,2H2,1H3
InChIKey
ALOPAILOUCVCQT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1nnc(c1)[N+](=O)[O-]
Isomeric Smiles
n1nc(cn1CC(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.98223
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.36228055
LogD (pH = 7.4)
0.36228058
Log P
0.36228058
Molar Refractivity
50.5923
Polarizability
14.003398
Polar Surface Area
93.6
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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