Molecule

ID:92752

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂
Molecular Mass
226.2307
Exact Mass
226.07422757
Charge
0
InChI
InChI=1S/C13H10N2O2/c1-17-12-6-4-11(5-7-12)15-8-2-3-10(9-14)13(15)16/h2-8H,1H3
InChIKey
BEDGQGYVNVJQLQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cccc(c1=O)C#N
Isomeric Smiles
n1(c2ccc(cc2)OC)cccc(c1=O)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5526837
LogD (pH = 7.4)
1.5526838
Log P
1.5526838
Molar Refractivity
64.2364
Polarizability
23.720993
Polar Surface Area
53.33
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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