Molecule

ID:2886

General Information
Structure
Molecular Formula
C₆H₁₂O₅S
Molecular Mass
196.22148
Exact Mass
196.04054448
Charge
0
InChI
InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m0/s1
InChIKey
KGSURTOFVLAWDC-RUTHBDMASA-N
Canonic Smiles
OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1S)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1S
Calculated Properties
JChem
Acid pKa
9.493529
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-1.9772933
LogD (pH = 7.4)
-1.980492
Log P
-1.9772522
Molar Refractivity
42.1334
Polarizability
17.486748
Polar Surface Area
90.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.36
LOG S
-0.57
Solubility (Water)
5.30e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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