Molecule

ID:3499

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₅S
Molecular Mass
196.22148
Exact Mass
196.04054448
Charge
0
InChI
InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKey
JUSMHIGDXPKSID-DVKNGEFBSA-N
Canonic Smiles
OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.99
LogD (pH = 5.5)
-1.97
Log P
-1.97
Rotatable Bonds
1
H Donor
5
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.64
Polar Surface Area
90.15
Polarizability
18.55
Molar Refractivity
42.14
LOG S
-0.08
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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