Molecule

ID:35148

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c14-8-11-5-2-6-12(11)9-3-1-4-10(7-9)13(15)16/h1-8H
InChIKey
PMFWIANLJTWYNH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(n2c(ccc2)C=O)ccc1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9551
LogD (pH = 7.4)
1.9551
Log P
1.9551
Molar Refractivity
69.5966
Polarizability
22.073744
Polar Surface Area
67.82
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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