Molecule

ID:2451

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₅S
Molecular Mass
210.24806
Exact Mass
210.05619455
Charge
0
InChI
InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4+,5-,6+,7-/m1/s1
InChIKey
UYUQSQYXZFSOEM-IBISWUOJSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@H]1SC)O)O
Isomeric Smiles
CS[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.31926
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.5902437
LogD (pH = 7.4)
-1.5902953
Log P
-1.590243
Molar Refractivity
46.7844
Polarizability
19.300964
Polar Surface Area
90.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.95
LOG S
0.11
Solubility (Water)
2.69e+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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