Molecule

ID:76428

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₅
Molecular Mass
210.14364
Exact Mass
210.0276713
Charge
0
InChI
InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3
InChIKey
WGJQPJOLPLYFJH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)[N+](=O)[O-])C(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
15.31243
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4108617
LogD (pH = 7.4)
1.4108617
Log P
1.4108617
Molar Refractivity
51.1102
Polarizability
18.003094
Polar Surface Area
108.71
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