Molecule

ID:85692

General Information

Structure

Molecular Formula

C₇H₁₁ClO₃

Molecular Mass

178.61344

Exact Mass

178.03967189

Charge

0

InChI

InChI=1S/C7H11ClO3/c1-5(2)11-7(10)3-6(9)4-8/h5H,3-4H2,1-2H3

InChIKey

GSNGPDOWIOPXDR-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)CC(=O)OC(C)C

Isomeric Smiles

O=C(CC(=O)CCl)OC(C)C

Calculated Properties

JChem

Acid pKa

8.934953

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.688303

LogD (pH = 7.4)

1.6759804

Log P

1.4551291

Molar Refractivity

41.2286

Polarizability

16.403828

Polar Surface Area

43.37

Rotatable Bonds

5

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