Molecule

ID:104778

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NaO₈
Molecular Mass
248.16309
Exact Mass
248.05081166
Charge
0
InChI
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1
InChIKey
FMYOMWCQJXWGEN-UHFFFAOYSA-M
Canonic Smiles
OCC(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+]
Isomeric Smiles
[Na+].OCC(O)C(O)C(O)C(O)C(O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.384685
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-6.1422906
LogD (pH = 7.4)
-7.446819
Log P
-4.040079
Molar Refractivity
55.0706
Polarizability
18.217089
Polar Surface Area
161.51
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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