Molecule

ID:69486

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₆
Molecular Mass
212.11646
Exact Mass
212.00693586
Charge
0
InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKey
VYWYYJYRVSBHJQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.98
LogD (pH = 5.5)
-1.08
Log P
1.51
Rotatable Bonds
3
H Donor
1
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
2.86
Polar Surface Area
123.58
Polarizability
16.86
Molar Refractivity
45.96
LOG S
-2.98
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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