Molecule

ID:136819

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NaO₆S
Molecular Mass
236.21859
Exact Mass
236.03305342
Charge
0
InChI
InChI=1S/C6H12O5S.Na.H2O/c7-1-2-3(8)4(9)5(10)6(12)11-2;;/h2-10,12H,1H2;;1H2/q;+1;/p-1/t2-,3-,4+,5-,6+;;/m1../s1
InChIKey
FOVTYEYRNBRYMM-UZUGEDCSSA-M
Canonic Smiles
OC[C@H]1O[C@@H](S[Na])[C@@H]([C@H]([C@@H]1O)O)O.O
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[Na])O)O)O)O.O
Calculated Properties
JChem
Acid pKa
12.513949
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.6418
LogD (pH = 7.4)
-3.6418033
Log P
-3.6418
Molar Refractivity
41.2457
Polarizability
19.151842
Polar Surface Area
90.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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