Molecule

ID:37009

General Information
Structure
MolImage
Molecular Formula
C₄H₂N₈O₄
Molecular Mass
226.10988
Exact Mass
226.01990058
Charge
0
InChI
InChI=1S/C4H2N8O4/c13-11(14)3-5-1(7-9-3)2-6-4(10-8-2)12(15)16/h(H,5,7,9)(H,6,8,10)
InChIKey
AHXZYSSGVZAEPX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1nc([nH]n1)c1[nH]nc(n1)[N+](=O)[O-]
Isomeric Smiles
[nH]1c(nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.9839883
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
0.72625935
LogD (pH = 7.4)
-0.79760444
Log P
0.8484301
Molar Refractivity
71.3894
Polarizability
16.241392
Polar Surface Area
174.78
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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