Molecule

ID:3986

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₁₀S
Molecular Mass
358.36208
Exact Mass
358.0933679
Charge
0
InChI
InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8-,9-,10+,11+,12-
InChIKey
SYKYBMOFPMXDRQ-SOIZYFOBSA-N
Canonic Smiles
OC[C@@H]1O[C@H](S[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](S[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.167404
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-4.3804226
LogD (pH = 7.4)
-4.3804297
Log P
-4.3804226
Molar Refractivity
74.6979
Polarizability
31.254087
Polar Surface Area
180.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.97
LOG S
0.1
Solubility (Water)
4.52e+02 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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