Molecule

ID:17826

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-4-14(5-2)12-8-7-11(10-15)13(9-12)16-6-3/h7-10H,4-6H2,1-3H3
InChIKey
XPSLOHMBERQXIX-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1C=O)N(CC)CC
Isomeric Smiles
c1(cc(c(cc1)C=O)OCC)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.702989
LogD (pH = 7.4)
2.7064996
Log P
2.7065446
Molar Refractivity
67.7796
Polarizability
25.086033
Polar Surface Area
29.54
Rotatable Bonds
6
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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