Molecule

ID:21181

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-15-12-6-4-7-13(9-12)16-10-11-5-2-3-8-14-11/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3
InChIKey
CWWOJRISFKPSPY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)OCC1CCCCN1
Isomeric Smiles
N1C(COc2cc(OC)ccc2)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9766293
LogD (pH = 7.4)
0.07740889
Log P
2.203633
Molar Refractivity
63.521
Polarizability
25.370577
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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