Molecule

ID:111854

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈O₈S₄
Molecular Mass
488.65942
Exact Mass
488.06670186
Charge
0
InChI
InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
InChIKey
JOBBTVPTPXRUBP-UHFFFAOYSA-N
Canonic Smiles
SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
Isomeric Smiles
SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
Calculated Properties
JChem
Acid pKa
9.50985
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.710412
LogD (pH = 7.4)
1.707325
Log P
1.7104515
Molar Refractivity
118.0545
Polarizability
47.49229
Polar Surface Area
105.2
Rotatable Bonds
20
Lipinski's Rule of Five
true
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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