Molecule

ID:36384

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₄
Molecular Mass
354.39968
Exact Mass
354.15795719
Charge
0
InChI
InChI=1S/C20H22N2O4/c1-26-18-8-6-17(7-9-18)22(14-20(24)25)13-19(23)21-11-10-15-4-2-3-5-16(15)12-21/h2-9H,10-14H2,1H3,(H,24,25)
InChIKey
MWBJAGYJFSDARP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCc2c(C1)cccc2)CC(=O)O
Isomeric Smiles
N1(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)Cc2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
4.0107393
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7851822
LogD (pH = 7.4)
-0.8685217
Log P
2.284356
Molar Refractivity
98.6568
Polarizability
37.465385
Polar Surface Area
70.08
Rotatable Bonds
6
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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