Molecule

ID:111174

General Information

Structure

MolImage

Molecular Formula

C₅H₇NaO₃

Molecular Mass

138.09705

Exact Mass

138.02928837

Charge

0

InChI

InChI=1S/C5H8O3.Na/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1

InChIKey

RDKYCKDVIYTSAJ-UHFFFAOYSA-M

Canonic Smiles

[O-]C(=O)CCC(=O)C.[Na+]

Isomeric Smiles

[Na+].CC(=O)CCC(=O)[O-]

Calculated Properties

JChem

Acid pKa

4.321649

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-1.2731656

LogD (pH = 7.4)

-3.0159836

Log P

-0.06885745

Molar Refractivity

37.9252

Polarizability

10.506555

Polar Surface Area

57.2

Rotatable Bonds

3

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