Molecule

ID:82940

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3
InChIKey
KHBXUQZYMCKLFS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC1CCCC1)C#N
Isomeric Smiles
N#Cc1cc(c(cc1)OC)OC1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8687015
LogD (pH = 7.4)
2.8687015
Log P
2.8687015
Molar Refractivity
61.1192
Polarizability
23.829844
Polar Surface Area
42.25
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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