Molecule

ID:38490

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₃NO₄
Molecular Mass
423.54452
Exact Mass
423.24095854
Charge
0
InChI
InChI=1S/C26H33NO4/c28-25(29)17-7-5-3-1-2-4-6-12-18-27-26(30)31-19-24-22-15-10-8-13-20(22)21-14-9-11-16-23(21)24/h8-11,13-16,24H,1-7,12,17-19H2,(H,27,30)(H,28,29)
InChIKey
IMEVDILDSCXKJW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCCCCC(=O)O)CCCCNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.458402
LogD (pH = 7.4)
3.699267
Log P
6.1142073
Molar Refractivity
121.7446
Polarizability
48.740627
Polar Surface Area
75.63
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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