Molecule

ID:54819

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c16-11-10-14-6-8-15(9-7-14)13(17)12-4-2-1-3-5-12/h1-5,16H,6-11H2
InChIKey
DBMBIBSNWGXLHE-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)c1ccccc1
Isomeric Smiles
c1cc(ccc1)C(=O)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.80061835
LogD (pH = 7.4)
0.34847632
Log P
0.4282558
Molar Refractivity
67.2722
Polarizability
25.625946
Polar Surface Area
43.78
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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