Molecule
ID:76589
General Information
Molecular Formula
C₇H₄N₄O₇
Molecular Mass
256.12926
Exact Mass
256.00799849
Charge
0
InChI
InChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)
InChIKey
ODEUNEYDKZLGSY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N)[O-]
Calculated Properties
JChem
Acid pKa
7.9685864
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.64515
LogD (pH = 7.4)
0.71930516
Log P
0.6438387
Molar Refractivity
57.1105
Polarizability
19.34916
Polar Surface Area
180.55
Rotatable Bonds
4
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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