Molecule

ID:77446

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-13-8-10-2-3-12(14-9-10)16-11-4-6-15-7-5-11/h2-3,9,11,13H,4-8H2,1H3
InChIKey
CWRQCHDTRDIGCU-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(nc1)OC1CCOCC1
Isomeric Smiles
n1c(ccc(c1)CNC)OC1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3961082
LogD (pH = 7.4)
-1.063875
Log P
0.7118946
Molar Refractivity
62.4013
Polarizability
24.485447
Polar Surface Area
43.38
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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