Molecule

ID:85518

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₄
Molecular Mass
194.14424
Exact Mass
194.03275668
Charge
0
InChI
InChI=1S/C8H6N2O4/c11-9(12)6-5-7-1-3-8(4-2-7)10(13)14/h1-6H
InChIKey
HABXLWPUIWFTNM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)/C=C/[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0673323
LogD (pH = 7.4)
2.0673323
Log P
2.0673323
Molar Refractivity
49.373
Polarizability
17.7071
Polar Surface Area
91.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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