Molecule
ID:76816
General Information
Molecular Formula
C₄H₆N₂O₆
Molecular Mass
178.10024
Exact Mass
178.02258592
Charge
0
InChI
InChI=1S/C4H6N2O6/c1-2-12-4(7)3(5(8)9)6(10)11/h3H,2H2,1H3
InChIKey
XTOSJJOVLQRTIA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C([N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(C([N+](=O)[O-])C(=O)OCC)[O-]
Calculated Properties
JChem
Acid pKa
2.2658114
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.6897888
LogD (pH = 7.4)
-2.991036
Log P
0.24959199
Molar Refractivity
33.7146
Polarizability
13.193756
Polar Surface Area
117.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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