Molecule

ID:103608

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄NNaO₅S
Molecular Mass
235.23383
Exact Mass
235.04903783
Charge
0
InChI
InChI=1S/C6H15NO5S.Na/c8-4-1-7(2-5-9)3-6-13(10,11)12;/h8-9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKey
CFQLQLSIZOWFNV-UHFFFAOYSA-M
Canonic Smiles
OCCN(CCS(=O)(=O)[O-])CCO.[Na+]
Isomeric Smiles
[Na+].OCCN(CCO)CCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.5125912
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.6491382
LogD (pH = 7.4)
-3.7553413
Log P
-3.6475544
Molar Refractivity
46.1373
Polarizability
19.245398
Polar Surface Area
100.9
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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