Molecule

ID:103616

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄NNaO₆S
Molecular Mass
251.23323
Exact Mass
251.04395245
Charge
0
InChI
InChI=1S/C6H15NO6S.Na/c8-3-6(4-9,5-10)7-1-2-14(11,12)13;/h7-10H,1-5H2,(H,11,12,13);/q;+1/p-1
InChIKey
GUXMFAHOYNRHBI-UHFFFAOYSA-M
Canonic Smiles
OCC(NCCS(=O)(=O)[O-])(CO)CO.[Na+]
Isomeric Smiles
[Na+].OCC(CO)(CO)NCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.526248
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.478894
LogD (pH = 7.4)
-4.557445
Log P
-4.4777946
Molar Refractivity
46.6947
Polarizability
19.951653
Polar Surface Area
129.92
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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