Molecule

ID:136602

General Information
Structure
Molecular Formula
C₃H₅NaO₃
Molecular Mass
113.05242484
Exact Mass
113.01699314
Charge
0
InChI
InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m0./s1/i1+1;
InChIKey
NGSFWBMYFKHRBD-UEORGECYSA-M
Canonic Smiles
[O-]C(=O)[C@@H](O)[13CH3].[Na+]
Isomeric Smiles
[13CH3][C@@H](C(=O)[O-])O.[Na+]
Calculated Properties
JChem
Acid pKa
3.7849424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1885695
LogD (pH = 7.4)
-3.7410624
Log P
-0.4718295
Molar Refractivity
29.6769
Polarizability
7.4274864
Polar Surface Area
60.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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