Molecule

ID:56009

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-10(16)14-8-9-17-12-6-2-4-11-5-3-7-15-13(11)12/h2,4,6,15H,3,5,7-9H2,1H3,(H,14,16)
InChIKey
CDHNNTHVPAUHDO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCOc1cccc2c1NCCC2
Isomeric Smiles
c12NCCCc2cccc1OCCNC(=O)C
Calculated Properties
JChem
Acid pKa
15.823419
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.58463794
LogD (pH = 7.4)
0.7912797
Log P
0.79467267
Molar Refractivity
68.0192
Polarizability
25.439756
Polar Surface Area
50.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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