Molecule

ID:109508

General Information

Structure

MolImage

Molecular Formula

C₆H₆O₃

Molecular Mass

126.11004

Exact Mass

126.03169405

Charge

0

InChI

InChI=1S/C6H6O3/c1-3-5(7)9-6(8)4-2/h3-4H,1-2H2

InChIKey

ARJOQCYCJMAIFR-UHFFFAOYSA-N

Canonic Smiles

C=CC(=O)OC(=O)C=C

Isomeric Smiles

C=CC(=O)OC(=O)C=C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.6667333

LogD (pH = 7.4)

1.6667333

Log P

1.6667333

Molar Refractivity

31.3774

Polarizability

12.175896

Polar Surface Area

43.37

Rotatable Bonds

4

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