Molecule

ID:18003

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-3-14(4-2)9-10-16-13-8-6-5-7-12(13)11-15/h5-8,11H,3-4,9-10H2,1-2H3
InChIKey
SLNFFKAUEGIFPB-UHFFFAOYSA-N
Canonic Smiles
CCN(CCOc1ccccc1C=O)CC
Isomeric Smiles
c1(c(OCCN(CC)CC)cccc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.65039754
LogD (pH = 7.4)
1.0927691
Log P
2.2603374
Molar Refractivity
66.6215
Polarizability
25.478323
Polar Surface Area
29.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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