Molecule

ID:20946

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-2-15-12-5-3-4-6-13(12)16-11-7-9-14-10-8-11/h3-6,11,14H,2,7-10H2,1H3
InChIKey
IPOFRRUDIUKVAL-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1OC1CCNCC1
Isomeric Smiles
c1(OC2CCNCC2)c(OCC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5489292
LogD (pH = 7.4)
-0.7046095
Log P
1.6584694
Molar Refractivity
63.8894
Polarizability
25.371851
Polar Surface Area
30.49
Rotatable Bonds
4
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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