Molecule

ID:37895

General Information
Structure
Molecular Formula
C₆H₈N₄O₃
Molecular Mass
184.15272
Exact Mass
184.05964014
Charge
0
InChI
InChI=1S/C6H8N4O3/c1-4-8-6(10(12)13)3-9(4)2-5(7)11/h3H,2H2,1H3,(H2,7,11)
InChIKey
QVGYPSRFTKMRDD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1cc(nc1C)[N+](=O)[O-]
Isomeric Smiles
c1(nc(n(c1)CC(=O)N)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.665412
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.593003
LogD (pH = 7.4)
-0.593001
Log P
-0.593001
Molar Refractivity
43.8952
Polarizability
15.887177
Polar Surface Area
106.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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