Molecule

ID:20912

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-2-15-11-5-3-6-12(9-11)16-13-7-4-8-14-10-13/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3
InChIKey
PKJKVQXZRWUYRM-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)OC1CCCNC1
Isomeric Smiles
N1CC(Oc2cc(OCC)ccc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0501604
LogD (pH = 7.4)
0.07956959
Log P
2.1158724
Molar Refractivity
63.6686
Polarizability
25.370253
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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