Molecule

ID:2013

General Information
Structure
Molecular Formula
C₆H₁₀O₁₀S
Molecular Mass
274.2026
Exact Mass
273.99946752
Charge
0
InChI
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3-,4+,6+/m1/s1
InChIKey
COJBCAMFZDFGFK-SZXBDDMQSA-N
Canonic Smiles
O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)O
Isomeric Smiles
O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-2.1378794
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-7.5982366
LogD (pH = 7.4)
-8.429858
Log P
-4.502546
Molar Refractivity
45.7826
Polarizability
20.256277
Polar Surface Area
170.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.59
LOG S
-0.54
Solubility (Water)
7.82e+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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