Molecule

ID:22680

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-12(2)14-7-9-17(10-8-14)22-13(3)18(21)20-16-6-4-5-15(19)11-16/h4-13H,19H2,1-3H3,(H,20,21)
InChIKey
YNVLIDBBKGIRQW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)C(C)C)C)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)C(Oc1ccc(cc1)C(C)C)C
Calculated Properties
JChem
Acid pKa
12.71595
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7027657
LogD (pH = 7.4)
3.7125785
Log P
3.7127073
Molar Refractivity
90.2682
Polarizability
33.90997
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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