Molecule

ID:1772

General Information

Structure

Molecular Formula

C₅H₆O₃

Molecular Mass

114.09934

Exact Mass

114.03169405

Charge

0

InChI

InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+

InChIKey

IWARWSDDJHGZOW-NSCUHMNNSA-N

Canonic Smiles

C/C=C/C(=O)C(=O)O

Isomeric Smiles

C/C=C/C(=O)C(=O)O

Calculated Properties

JChem

Acid pKa

3.2163773

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.0530928

LogD (pH = 7.4)

-2.233715

Log P

1.208802

Molar Refractivity

28.3109

Polarizability

10.370052

Polar Surface Area

54.37

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.77

LOG S

-0.76

Solubility (Water)

1.98e+01 g/l

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

References

Bioactivity