Molecule

ID:42452

General Information
Structure
Molecular Formula
C₁₅H₁₁NO₂
Molecular Mass
237.25334
Exact Mass
237.0789786
Charge
0
InChI
InChI=1S/C15H11NO2/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9H,1H3
InChIKey
FIYLQUDLOIWNDL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccc(cc1)C#N
Isomeric Smiles
C(=O)(c1ccc(c2ccc(cc2)C#N)cc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4800444
LogD (pH = 7.4)
3.4800444
Log P
3.4800444
Molar Refractivity
68.9411
Polarizability
27.55356
Polar Surface Area
50.09
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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