Molecule

ID:27486

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂O₄
Molecular Mass
192.12836
Exact Mass
192.01710662
Charge
0
InChI
InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)
InChIKey
UNMYHYODJHKLOC-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c12C(=O)C(=O)Nc1ccc([N+](=O)[O-])c2
Calculated Properties
JChem
Acid pKa
8.514538
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5411289
LogD (pH = 7.4)
1.5110445
Log P
1.5415277
Molar Refractivity
46.7955
Polarizability
16.563082
Polar Surface Area
89.31
Rotatable Bonds
1
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