Molecule

ID:57400

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₂O₄
Molecular Mass
382.45284
Exact Mass
382.18925732
Charge
0
InChI
InChI=1S/C22H26N2O4/c1-5-27-21(25)19-14(3)24(15(4)20(19)22(26)28-6-2)12-11-16-13-23-18-10-8-7-9-17(16)18/h7-10,13,23H,5-6,11-12H2,1-4H3
InChIKey
DKDASDXFVHOAAZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n(c(c1C(=O)OCC)C)CCc1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)CCn1c(c(c(c1C)C(=O)OCC)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
17.113234
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5083947
LogD (pH = 7.4)
4.5083947
Log P
4.5083947
Molar Refractivity
110.0148
Polarizability
42.41786
Polar Surface Area
73.32
Rotatable Bonds
9
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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