Molecule

ID:22819

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-3-13(2)16-6-4-5-7-17(16)22-12-18(21)20-15-10-8-14(19)9-11-15/h4-11,13H,3,12,19H2,1-2H3,(H,20,21)
InChIKey
AQAVEPDEOQLCJX-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1OCC(=O)Nc1ccc(cc1)N)C
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)COc1c(C(CC)C)cccc1
Calculated Properties
JChem
Acid pKa
12.792233
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.579673
LogD (pH = 7.4)
3.5883975
Log P
3.5885117
Molar Refractivity
90.3753
Polarizability
33.910423
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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