Molecule

ID:122169

General Information

Structure

Molecular Formula

C₉H₁₄O₄

Molecular Mass

186.20506

Exact Mass

186.08920893

Charge

0

InChI

InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3

InChIKey

NKGFIBABDQHCHZ-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

10.832696

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.49814695

LogD (pH = 7.4)

0.49798992

Log P

0.49814898

Molar Refractivity

46.4486

Polarizability

18.287598

Polar Surface Area

60.44

Rotatable Bonds

6

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity