Molecule

ID:45329

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NaO₃
Molecular Mass
154.13951
Exact Mass
154.06058849
Charge
0
InChI
InChI=1S/C6H12O3.Na/c1-4(2)9-5(3)6(7)8;/h4-5H,1-3H3,(H,7,8);/q;+1/p-1
InChIKey
YPHTUQVSWKPSEB-UHFFFAOYSA-M
Canonic Smiles
CC(C(=O)[O-])OC(C)C.[Na+]
Isomeric Smiles
C(=O)(C(OC(C)C)C)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
4.257792
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.31947094
LogD (pH = 7.4)
-2.0486345
Log P
0.94468
Molar Refractivity
43.5955
Polarizability
12.927431
Polar Surface Area
49.36
Rotatable Bonds
3
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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