Molecule

ID:4080

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₅S
Molecular Mass
208.23218
Exact Mass
208.04054448
Charge
0
InChI
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4-,5+,6-,7-/m0/s1
InChIKey
RAZJTJNGLFDKPL-ZYNSJIGGSA-N
Canonic Smiles
CO[C@H]1O[C@@H](C=S)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CO[C@H]1O[C@@H](C=S)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.650388
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.79700315
LogD (pH = 7.4)
-0.79702723
Log P
-0.79700285
Molar Refractivity
47.6694
Polarizability
19.677202
Polar Surface Area
79.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.56
LOG S
-0.98
Solubility (Water)
2.16e+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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