Molecule

ID:33970

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c14-9-10-8-12(16(17)18)6-7-13(10)15-11-4-2-1-3-5-11/h1-8,15H
InChIKey
WTLOSFZRBXOZTP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2ccccc2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
16.914093
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2092519
LogD (pH = 7.4)
3.2092519
Log P
3.2092519
Molar Refractivity
67.5905
Polarizability
24.751717
Polar Surface Area
81.64
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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