Molecule

ID:111237

General Information
Structure
Molecular Formula
C₆H₉NaO₇
Molecular Mass
216.12123
Exact Mass
216.02459691
Charge
0
InChI
InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
InChIKey
MSXHSNHNTORCAW-UHFFFAOYSA-M
Canonic Smiles
OC1OC(C(=O)[O-])C(C(C1O)O)O.[Na+]
Isomeric Smiles
[Na+].OC1OC(C(O)C(O)C1O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.207791
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.8822365
LogD (pH = 7.4)
-6.0563807
Log P
-2.6122646
Molar Refractivity
46.6279
Polarizability
15.090313
Polar Surface Area
130.28
Rotatable Bonds
1
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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