Molecule

ID:42567

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O
Molecular Mass
196.20472
Exact Mass
196.06366289
Charge
0
InChI
InChI=1S/C12H8N2O/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)
InChIKey
KTUZHAVCKLQHCN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)c1ccccc1
Isomeric Smiles
c1c([nH]c(=O)c(c1)C#N)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.0458593
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1158472
LogD (pH = 7.4)
0.7129789
Log P
1.1266251
Molar Refractivity
58.782
Polarizability
21.283844
Polar Surface Area
52.89
Rotatable Bonds
1
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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