Molecule

ID:53620

General Information
Structure
MolImage
Molecular Formula
C₄H₇NaO₃
Molecular Mass
126.08635
Exact Mass
126.02928837
Charge
0
InChI
InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1
InChIKey
XYGBKMMCQDZQOZ-UHFFFAOYSA-M
Canonic Smiles
OCCCC(=O)[O-].[Na+]
Isomeric Smiles
C(=O)([O-])CCCO.[Na+]
Calculated Properties
JChem
Acid pKa
4.440874
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.608916
LogD (pH = 7.4)
-3.371081
Log P
-0.5149198
Molar Refractivity
34.6374
Polarizability
9.2274685
Polar Surface Area
60.36
Rotatable Bonds
3
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