Molecule

ID:3085

General Information
Structure
Molecular Formula
C₇H₁₄O₅S
Molecular Mass
210.24806
Exact Mass
210.05619455
Charge
0
InChI
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m0/s1
InChIKey
PFROTWRHYMLGHR-RRNSMKEASA-N
Canonic Smiles
CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)S
Isomeric Smiles
CO[C@H]1O[C@@H](CO)[C@H](S)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
9.499488
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.334166
LogD (pH = 7.4)
-1.3373178
Log P
-1.3341258
Molar Refractivity
46.8846
Polarizability
19.363392
Polar Surface Area
79.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.79
LOG S
-0.71
Solubility (Water)
4.06e+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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