Molecule

ID:38684

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₄
Molecular Mass
354.39968
Exact Mass
354.15795719
Charge
0
InChI
InChI=1S/C20H22N2O4/c1-22(2)11-18(19(23)24)21-20(25)26-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKey
MLHXMAJLOUQRJN-UHFFFAOYSA-N
Canonic Smiles
CN(CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
CN(CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
2.859588
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.021808518
LogD (pH = 7.4)
-0.05386023
Log P
-0.022198211
Molar Refractivity
97.8476
Polarizability
39.20474
Polar Surface Area
78.87
Rotatable Bonds
7
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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