Molecule

ID:87752

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₆
Molecular Mass
212.11646
Exact Mass
212.00693586
Charge
0
InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
InChIKey
OMVRRHJJQILIJX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
OC(=O)c1cc(c(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6125822
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.287982
LogD (pH = 7.4)
-1.995337
Log P
1.5107971
Molar Refractivity
45.9552
Polarizability
16.762587
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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