Molecule

ID:23297

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-13(2)11-12-22-17-6-4-3-5-16(17)18(21)20-15-9-7-14(19)8-10-15/h3-10,13H,11-12,19H2,1-2H3,(H,20,21)
InChIKey
AFMGXBCDHLCOIJ-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccccc1C(=O)Nc1ccc(cc1)N)C
Isomeric Smiles
C(=O)(c1c(OCCC(C)C)cccc1)Nc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
12.247451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6816893
LogD (pH = 7.4)
3.689347
Log P
3.6894515
Molar Refractivity
91.1773
Polarizability
33.965347
Polar Surface Area
64.35
Rotatable Bonds
6
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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