Molecule

ID:76727

General Information
Structure
MolImage
Molecular Formula
C₄H₂N₄O₆
Molecular Mass
202.08188
Exact Mass
201.9974338
Charge
0
InChI
InChI=1S/C4H2N4O6/c9-4(10)1-2(7(11)12)3(6-5-1)8(13)14/h(H,5,6)(H,9,10)
InChIKey
WHCXFJISYFMZSN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(n[nH]c1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
n1c([N+](=O)[O-])c(c([nH]1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6611648
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.7954301
LogD (pH = 7.4)
-4.3292656
Log P
0.32943976
Molar Refractivity
41.842
Polarizability
13.951817
Polar Surface Area
157.62
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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