Molecule

ID:20727

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₂
Molecular Mass
235.32204
Exact Mass
235.15722892
Charge
0
InChI
InChI=1S/C14H21NO2/c1-2-16-13-6-3-7-14(9-13)17-11-12-5-4-8-15-10-12/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3
InChIKey
PFOMCLWUBJEJLN-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)OCC1CCCNC1
Isomeric Smiles
N1CC(COc2cc(OCC)ccc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0612603
LogD (pH = 7.4)
-0.40367308
Log P
2.160627
Molar Refractivity
68.6086
Polarizability
27.214304
Polar Surface Area
30.49
Rotatable Bonds
5
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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