Molecule
ID:86107
General Information
Molecular Formula
C₁₉H₂₆O₈S
Molecular Mass
414.46994
Exact Mass
414.13483879
Charge
0
InChI
InChI=1S/C19H26O8S/c1-5-24-16(20)14(17(21)25-6-2)13(12-10-9-11-28-12)15(18(22)26-7-3)19(23)27-8-4/h9-11,13-15H,5-8H2,1-4H3
InChIKey
NCTCUJPYKLGLLO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C(C(=O)OCC)C(=O)OCC)c1cccs1)C(=O)OCC
Isomeric Smiles
s1c(ccc1)C(C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.3302054
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.2596831
LogD (pH = 7.4)
1.2222674
Log P
2.859956
Molar Refractivity
100.4027
Polarizability
39.844555
Polar Surface Area
105.2
Rotatable Bonds
15
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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