Molecule

ID:42630

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₂
Molecular Mass
279.33308
Exact Mass
279.12592879
Charge
0
InChI
InChI=1S/C18H17NO2/c1-21-17(20)18(14-19,12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKey
DIRZLMLPFWIGLB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(Cc1ccccc1)(Cc1ccccc1)C#N
Isomeric Smiles
c1cccc(c1)CC(Cc1ccccc1)(C(=O)OC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1284714
LogD (pH = 7.4)
4.1284714
Log P
4.1284714
Molar Refractivity
81.2037
Polarizability
31.583517
Polar Surface Area
50.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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