Molecule

ID:22984

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-12(2)11-22-17-10-5-4-7-14(17)18(21)20-16-9-6-8-15(19)13(16)3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
InChIKey
ZJUNTTVZEPBTAE-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccccc1C(=O)Nc1cccc(c1C)N)C
Isomeric Smiles
C(=O)(c1c(OCC(C)C)cccc1)Nc1c(c(N)ccc1)C
Calculated Properties
JChem
Acid pKa
12.616864
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8293035
LogD (pH = 7.4)
3.836167
Log P
3.836258
Molar Refractivity
91.5405
Polarizability
33.888783
Polar Surface Area
64.35
Rotatable Bonds
5
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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