Molecule

ID:106122

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₃NaO₃S
Molecular Mass
328.48619
Exact Mass
328.2048102
Charge
0
InChI
InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKey
PNGBYKXZVCIZRN-UHFFFAOYSA-M
Canonic Smiles
CCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].CCCCCCCCCCCCCCCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.5855428
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4742243
LogD (pH = 7.4)
3.474141
Log P
5.8505387
Molar Refractivity
84.6192
Polarizability
34.697536
Polar Surface Area
57.2
Rotatable Bonds
15
Lipinski's Rule of Five
false
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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