Molecule

ID:37910

General Information
Structure
MolImage
Molecular Formula
C₃H₂N₄O₄
Molecular Mass
158.07238
Exact Mass
158.00760456
Charge
0
InChI
InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
InChIKey
FLDSOXFRYVOGFK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]cc(n1)[N+](=O)[O-]
Isomeric Smiles
n1c([N+](=O)[O-])c[nH]c1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.4334564
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.696316
LogD (pH = 7.4)
-0.3098673
Log P
1.0134517
Molar Refractivity
31.4406
Polarizability
11.374058
Polar Surface Area
114.96
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
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Molecule Details
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References
Bioactivity
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