Molecule

ID:36284

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₅
Molecular Mass
322.35628
Exact Mass
322.15287181
Charge
0
InChI
InChI=1S/C16H22N2O5/c1-22-13-6-4-12(5-7-13)18(11-16(20)21)10-15(19)17-9-14-3-2-8-23-14/h4-7,14H,2-3,8-11H2,1H3,(H,17,19)(H,20,21)
InChIKey
GOPGIXQBYMXCIQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NCC1CCCO1
Isomeric Smiles
N(CC(=O)NCC1OCCC1)(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.8863723
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.9039258
LogD (pH = 7.4)
-2.505671
Log P
0.7149075
Molar Refractivity
84.0926
Polarizability
32.315903
Polar Surface Area
88.1
Rotatable Bonds
8
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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