Molecule

ID:41241

General Information
Structure
Molecular Formula
C₁₃H₈N₂O
Molecular Mass
208.21542
Exact Mass
208.06366289
Charge
0
InChI
InChI=1S/C13H8N2O/c14-8-11-5-6-15-13(7-11)12-3-1-10(9-16)2-4-12/h1-7,9H
InChIKey
UEHUHSUVKRLJGM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1nccc(c1)C#N
Isomeric Smiles
c1cnc(cc1C#N)c1ccc(cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3572457
LogD (pH = 7.4)
2.3572476
Log P
2.3572476
Molar Refractivity
60.9709
Polarizability
24.13729
Polar Surface Area
53.75
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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