Molecule

ID:80080

General Information

Structure

MolImage

Molecular Formula

C₆H₈O₃

Molecular Mass

128.12592

Exact Mass

128.04734412

Charge

0

InChI

InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3

InChIKey

AHLDCEZSQNGEFT-UHFFFAOYSA-N

Canonic Smiles

O=C1CCC(O1)C(=O)C

Isomeric Smiles

O1C(=O)CCC1C(=O)C

Calculated Properties

JChem

Acid pKa

17.004713

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.16911642

LogD (pH = 7.4)

0.16911642

Log P

0.16911642

Molar Refractivity

29.6891

Polarizability

11.971691

Polar Surface Area

43.37

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity