Molecule

ID:70303

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂O₄
Molecular Mass
192.12836
Exact Mass
192.01710662
Charge
0
InChI
InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
InChIKey
BONIIQYTWOPUQI-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
Isomeric Smiles
C1(=O)c2c(C(=O)N1)c(ccc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.1975193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6247526
LogD (pH = 7.4)
0.22714244
Log P
0.63340724
Molar Refractivity
45.6353
Polarizability
16.207901
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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