Molecule

ID:35896

General Information
Structure
Molecular Formula
C₈H₆N₂O₄
Molecular Mass
194.14424
Exact Mass
194.03275668
Charge
0
InChI
InChI=1S/C8H6N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-4H,1H3
InChIKey
LEJIZOMNHVTYMC-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cc(ccc1OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(N=C=O)c(cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.6651144
LogD (pH = 7.4)
1.6651144
Log P
1.6651144
Molar Refractivity
48.9179
Polarizability
17.16883
Polar Surface Area
84.48
Rotatable Bonds
3
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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