Molecule

ID:12980

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-15-12-6-4-11(5-7-12)9-14-10-13-3-2-8-16-13/h4-7,13-14H,2-3,8-10H2,1H3
InChIKey
ZJXNNHXMTOVMHI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCC1CCCO1
Isomeric Smiles
c1c(ccc(c1)CNCC1CCCO1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3200688
LogD (pH = 7.4)
8.085354E-5
Log P
1.7925124
Molar Refractivity
64.0239
Polarizability
25.382685
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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