Molecule

ID:19810

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-10-5-6-13(12(14)8-10)16-9-11-4-2-3-7-15-11/h5-6,8,11H,2-4,7,9,14H2,1H3
InChIKey
FETKKQIWHQYOCB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)N)OCC1CCCCO1
Isomeric Smiles
c1(c(OCC2OCCCC2)ccc(c1)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.314924
LogD (pH = 7.4)
2.3625846
Log P
2.3632276
Molar Refractivity
65.1185
Polarizability
24.920952
Polar Surface Area
44.48
Rotatable Bonds
3
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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