Molecule

ID:89521

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₆
Molecular Mass
212.11646
Exact Mass
212.00693586
Charge
0
InChI
InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
InChIKey
ZIIGSRYPZWDGBT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
0.73552835
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.9941062
LogD (pH = 7.4)
-2.0183525
Log P
1.5107971
Molar Refractivity
45.9552
Polarizability
16.761707
Polar Surface Area
123.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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