Molecule

ID:105823

General Information
Structure
MolImage
Molecular Formula
C₆H₇NaO₆
Molecular Mass
198.10595
Exact Mass
198.01403223
Charge
0
InChI
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
InChIKey
PPASLZSBLFJQEF-RXSVEWSESA-M
Canonic Smiles
OC[C@@H]([C@H]1OC(=O)C(=C1[O-])O)O.[Na+]
Isomeric Smiles
C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-4.97
LogD (pH = 5.5)
-3.27
Log P
-1.91
Rotatable Bonds
2
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.16
Polar Surface Area
110.05
Polarizability
14.51
Molar Refractivity
47.58
LOG S
0.21
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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