Molecule

ID:106904

General Information

Structure

Molecular Formula

C₅H₆O₂

Molecular Mass

98.09994

Exact Mass

98.03677943

Charge

0

InChI

InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3

InChIKey

UJQCANQILFWSDJ-UHFFFAOYSA-N

Canonic Smiles

CC#CC(=O)OC

Isomeric Smiles

COC(=O)C#CC

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.3976272

LogD (pH = 7.4)

1.3976272

Log P

1.3976272

Molar Refractivity

26.0539

Polarizability

9.635451

Polar Surface Area

26.3

Rotatable Bonds

2

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