Molecule

ID:22951

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-11-14(17)4-3-5-15(11)18-16(19)10-21-13-8-6-12(20-2)7-9-13/h3-9H,10,17H2,1-2H3,(H,18,19)
InChIKey
SHLYOKQLUWTGCU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCC(=O)Nc1cccc(c1C)N
Isomeric Smiles
c1(c(NC(=O)COc2ccc(cc2)OC)cccc1N)C
Calculated Properties
JChem
Acid pKa
12.602015
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2473938
LogD (pH = 7.4)
2.2545886
Log P
2.254684
Molar Refractivity
83.0879
Polarizability
30.901274
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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