Molecule

ID:78455

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-11-3-2-4-12(9-11)17-10-13(16)15-7-5-14-6-8-15/h2-4,9,14H,5-8,10H2,1H3
InChIKey
VDFSNWBNLMGIEC-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)OCC(=O)N1CCNCC1
Isomeric Smiles
O(c1cc(ccc1)C)CC(=O)N1CCNCC1
Calculated Properties
JChem
Acid pKa
16.563242
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3633264
LogD (pH = 7.4)
0.3507072
Log P
0.9114604
Molar Refractivity
66.018
Polarizability
25.823431
Polar Surface Area
41.57
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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