Molecule

ID:79548

General Information

Structure

Molecular Formula

C₇H₁₀O₃

Molecular Mass

142.1525

Exact Mass

142.06299418

Charge

0

InChI

InChI=1S/C7H10O3/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3

InChIKey

RYESNZCDHSIFDI-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

19.401089

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.0247465

LogD (pH = 7.4)

1.0247465

Log P

1.0247465

Molar Refractivity

37.6758

Polarizability

14.252628

Polar Surface Area

43.37

Rotatable Bonds

4

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