Molecule

ID:114858

General Information

Structure

MolImage

Molecular Formula

C₅H₆O₄

Molecular Mass

130.09874

Exact Mass

130.02660867

Charge

0

InChI

InChI=1S/C5H6O4/c6-5(7)4-3-8-1-2-9-4/h3H,1-2H2,(H,6,7)

InChIKey

ZZHGJPGNSHXDJV-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1=COCCO1

Isomeric Smiles

C1(=COCCO1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.7131755

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-2.3115256

LogD (pH = 7.4)

-3.8235505

Log P

-0.52199304

Molar Refractivity

28.7699

Polarizability

11.043812

Polar Surface Area

55.76

Rotatable Bonds

1

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