Molecule

ID:78657

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c17-16(18)11-6-4-10(5-7-11)12-9-15-8-2-1-3-13(15)14-12/h1-9H
InChIKey
SNBCSKCONKUZBA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)c1nc2n(c1)cccc2
Isomeric Smiles
n1c2n(cccc2)cc1c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.372132
LogD (pH = 7.4)
2.7253206
Log P
2.7326093
Molar Refractivity
68.0253
Polarizability
26.091734
Polar Surface Area
63.12
Rotatable Bonds
2
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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