Molecule

ID:134259

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₉NO₁₀
Molecular Mass
525.58856
Exact Mass
525.25739645
Charge
0
InChI
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
AKJDEXBCRLOVTH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
Isomeric Smiles
CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.606898
LogD (pH = 7.4)
1.961526
Log P
3.9665852
Molar Refractivity
97.1698
Polarizability
38.364464
Polar Surface Area
38.77
Rotatable Bonds
16
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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