Molecule

ID:126815

General Information

Structure

MolImage

Molecular Formula

C₄H₄O₂

Molecular Mass

84.07336

Exact Mass

84.02112937

Charge

0

InChI

InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1-3H,(H,5,6)

InChIKey

DBWAQSJZNKRLLE-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C=C1

Isomeric Smiles

OC(=O)C1C=C1

Calculated Properties

JChem

Acid pKa

4.1489472

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.1725868

LogD (pH = 7.4)

-2.873006

Log P

0.19452885

Molar Refractivity

21.1595

Polarizability

7.6945453

Polar Surface Area

37.3

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