Molecule

ID:42600

General Information

Structure

MolImage

Molecular Formula

C₆H₈O₂

Molecular Mass

112.12652

Exact Mass

112.0524295

Charge

0

InChI

InChI=1S/C6H8O2/c1-5(7)6-2-3-8-4-6/h2-5,7H,1H3

InChIKey

JFYCKQFLCOKZGA-UHFFFAOYSA-N

Canonic Smiles

CC(c1cocc1)O

Isomeric Smiles

c1(cocc1)C(O)C

Calculated Properties

JChem

Acid pKa

14.312733

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.7627166

LogD (pH = 7.4)

0.76271653

Log P

0.7627166

Molar Refractivity

29.8061

Polarizability

11.502026

Polar Surface Area

33.37

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