Molecule

ID:51636

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-3-6-11-7-8-12(14-13(11)16-2)15-9-4-5-10-15/h3,7-8H,1,4-6,9-10H2,2H3
InChIKey
ADTKQGRMXYLSLK-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(nc1OC)N1CCCC1
Isomeric Smiles
c1(c(nc(cc1)N1CCCC1)OC)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3789945
LogD (pH = 7.4)
3.3989685
Log P
3.3992293
Molar Refractivity
67.2482
Polarizability
25.010456
Polar Surface Area
25.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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