Molecule

ID:22959

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-4-16(22-17-11-6-5-8-12(17)2)18(21)20-15-10-7-9-14(19)13(15)3/h5-11,16H,4,19H2,1-3H3,(H,20,21)
InChIKey
WOBTYRRKJFOSRN-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cccc(c1C)N)Oc1ccccc1C
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)C(Oc1c(C)cccc1)CC
Calculated Properties
JChem
Acid pKa
12.681054
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.008969
LogD (pH = 7.4)
4.016958
Log P
4.017063
Molar Refractivity
90.6838
Polarizability
33.835514
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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