Molecule

ID:75368

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₆
Molecular Mass
226.14304
Exact Mass
226.02258592
Charge
0
InChI
InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey
CDVNZMKTJIBBBV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
OC(=O)c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
2.8189025
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.6001988
LogD (pH = 7.4)
-1.4683158
Log P
2.0242186
Molar Refractivity
50.9964
Polarizability
18.483976
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation