Molecule

ID:129521

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-;/m1./s1
InChIKey
PPASLZSBLFJQEF-RKJRWTFHSA-M
Canonic Smiles
OC[C@H]([C@H]1OC(=O)C(=C1[O-])O)O.[Na+]
Isomeric Smiles
[Na+].OC[C@@H](O)[C@H]1OC(=O)C(=C1[O-])O
Calculated Properties
JChem
Acid pKa
4.3599176
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.082243
LogD (pH = 7.4)
-4.8322015
Log P
-1.9135588
Molar Refractivity
47.5824
Polarizability
14.099697
Polar Surface Area
110.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation