Molecule

ID:22863

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-3-21-13-7-4-11(5-8-13)16(19)18-14-10-12(17)6-9-15(14)20-2/h4-10H,3,17H2,1-2H3,(H,18,19)
InChIKey
YMTSIBMOEGVHPD-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(=O)Nc1cc(N)ccc1OC
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
12.230161
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.234063
LogD (pH = 7.4)
2.2770858
Log P
2.2776701
Molar Refractivity
83.9669
Polarizability
30.952326
Polar Surface Area
73.58
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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