Molecule

ID:108791

General Information

Structure

MolImage

Molecular Formula

C₉H₁₂O₄

Molecular Mass

184.18918

Exact Mass

184.07355886

Charge

0

InChI

InChI=1S/C9H12O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-4H,1-2,5-7H2

InChIKey

AOESAXAWXYJFNC-UHFFFAOYSA-N

Canonic Smiles

C=CCOC(=O)CC(=O)OCC=C

Isomeric Smiles

C=CCOC(=O)CC(=O)OCC=C

Calculated Properties

JChem

Acid pKa

13.194127

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.421617

LogD (pH = 7.4)

1.3144048

Log P

1.4231704

Molar Refractivity

46.8514

Polarizability

18.396444

Polar Surface Area

52.6

Rotatable Bonds

8

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