Molecule

ID:13507

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-15-9-4-8-14-12-7-10-16-13-6-3-2-5-11(12)13/h2-3,5-6,12,14H,4,7-10H2,1H3
InChIKey
FTPVIPPRGOQALE-UHFFFAOYSA-N
Canonic Smiles
COCCCNC1CCOc2c1cccc2
Isomeric Smiles
c12c(C(CCO1)NCCCOC)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7851156
LogD (pH = 7.4)
-0.4862093
Log P
1.3351095
Molar Refractivity
64.2447
Polarizability
25.382275
Polar Surface Area
30.49
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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