Molecule

ID:112393

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈O₆S₃
Molecular Mass
342.45202
Exact Mass
342.0265513
Charge
0
InChI
InChI=1S/C11H18O6S3/c1-11(5-15-8(12)2-18,6-16-9(13)3-19)7-17-10(14)4-20/h18-20H,2-7H2,1H3
InChIKey
OMGUQSBVDSVSQB-UHFFFAOYSA-N
Canonic Smiles
SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)C
Isomeric Smiles
CC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
Calculated Properties
JChem
Acid pKa
8.850895
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5450775
LogD (pH = 7.4)
0.5310755
Log P
0.54525715
Molar Refractivity
80.8951
Polarizability
32.61245
Polar Surface Area
78.9
Rotatable Bonds
12
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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