Molecule

ID:118827

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₆
Molecular Mass
226.14304
Exact Mass
226.02258592
Charge
0
InChI
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
InChIKey
POGCCFLNFPIIGW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc([N+](=O)[O-])cc(C(=O)OC)c1)[O-]
Calculated Properties
JChem
Acid pKa
17.479694
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.8566911
LogD (pH = 7.4)
1.8566911
Log P
1.8566911
Molar Refractivity
50.7243
Polarizability
18.773363
Polar Surface Area
112.58
Rotatable Bonds
4
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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