Molecule

ID:34202

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₃
Molecular Mass
240.21422
Exact Mass
240.05349213
Charge
0
InChI
InChI=1S/C13H8N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKey
FRGNJGLFPJYGLU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Oc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])Oc1ccccc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2696133
LogD (pH = 7.4)
3.2696133
Log P
3.2696133
Molar Refractivity
65.3451
Polarizability
24.356535
Polar Surface Area
78.84
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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