Molecule

ID:112394

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₆O₉S₃
Molecular Mass
410.52444
Exact Mass
410.07389541
Charge
0
InChI
InChI=1S/C6H14O3.3C2H4O2S/c1-2-6(3-7,4-8)5-9;3*3-2(4)1-5/h7-9H,2-5H2,1H3;3*5H,1H2,(H,3,4)
InChIKey
RFMXKZGZSGFZES-UHFFFAOYSA-N
Canonic Smiles
CCC(CO)(CO)CO.SCC(=O)O.SCC(=O)O.SCC(=O)O
Isomeric Smiles
OC(=O)CS.OC(=O)CS.OC(=O)CS.CCC(CO)(CO)CO
Calculated Properties
JChem
Acid pKa
14.493435
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0132467
LogD (pH = 7.4)
-1.0132468
Log P
-1.0132467
Molar Refractivity
34.554
Polarizability
13.6826
Polar Surface Area
60.69
Rotatable Bonds
7
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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