Molecule

ID:22757

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-11-5-6-13(3)17(9-11)22-14(4)18(21)20-16-10-15(19)8-7-12(16)2/h5-10,14H,19H2,1-4H3,(H,20,21)
InChIKey
GQUABEFLDZWDTQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)NC(=O)C(Oc1cc(C)ccc1C)C)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(Oc1c(ccc(c1)C)C)C
Calculated Properties
JChem
Acid pKa
12.778232
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.983022
LogD (pH = 7.4)
4.0076375
Log P
4.007962
Molar Refractivity
91.201
Polarizability
33.756256
Polar Surface Area
64.35
Rotatable Bonds
4
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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