Molecule

ID:4030

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₆O₅S
Molecular Mass
294.40754
Exact Mass
294.15009493
Charge
0
InChI
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKey
HPEGNLMTTNTJSP-LBELIVKGSA-N
Canonic Smiles
CCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
[C@H]1(SCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO
Calculated Properties
JChem
Acid pKa
12.4819765
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.9754055
LogD (pH = 7.4)
0.97540194
Log P
0.9754055
Molar Refractivity
74.5206
Polarizability
30.248297
Polar Surface Area
90.15
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.24
LOG S
-1.46
Solubility (Water)
1.01e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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