Molecule

ID:43237

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c16-10-7-14-13(17)11-3-5-12(6-4-11)15-8-1-2-9-15/h3-6,16H,1-2,7-10H2,(H,14,17)
InChIKey
PENHWEKMIBTCSB-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)N1CCCC1
Isomeric Smiles
N1(c2ccc(C(=O)NCCO)cc2)CCCC1
Calculated Properties
JChem
Acid pKa
15.325974
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.86541134
LogD (pH = 7.4)
0.87122685
Log P
0.8713015
Molar Refractivity
68.295
Polarizability
25.241869
Polar Surface Area
52.57
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
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Molecule Details
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References
Bioactivity
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