Molecule

ID:118452

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3
InChIKey
GKSBLGJAXZOORS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)C1CCNCC1
Isomeric Smiles
C(=O)(c1ccc(cc1)C1CCNCC1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1382767
LogD (pH = 7.4)
-0.45184237
Log P
2.0817876
Molar Refractivity
63.5043
Polarizability
24.672565
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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