Molecule

ID:131154

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NaO₉S
Molecular Mass
282.20091
Exact Mass
282.00214721
Charge
0
InChI
InChI=1S/C6H12O9S.Na/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14;/h2-7,9-11H,1H2,(H,12,13,14);/q;+1/p-1/t3-,4+,5-,6-;/m1./s1
InChIKey
VBLFANSAMOPOBM-VFQQELCFSA-M
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OS(=O)(=O)[O-])O)O.[Na+]
Isomeric Smiles
C([C@H]([C@H]([C@@H]([C@H](C=O)O)OS(=O)(=O)[O-])O)O)O.[Na+]
Calculated Properties
JChem
Acid pKa
-1.9851811
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-5.8897705
LogD (pH = 7.4)
-5.889798
Log P
-5.3549676
Molar Refractivity
46.2157
Polarizability
20.153078
Polar Surface Area
164.42
Rotatable Bonds
7
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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