Molecule

ID:112531

General Information

Structure

MolImage

Molecular Formula

C₇H₁₃ClO₂

Molecular Mass

164.62992

Exact Mass

164.06040734

Charge

0

InChI

InChI=1S/C7H13ClO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3

InChIKey

JHPBGAORCOXWNO-UHFFFAOYSA-N

Canonic Smiles

ClCCCCC(=O)OCC

Isomeric Smiles

CCOC(=O)CCCCCl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.7869427

LogD (pH = 7.4)

1.7869427

Log P

1.7869427

Molar Refractivity

40.97

Polarizability

16.255007

Polar Surface Area

26.3

Rotatable Bonds

6

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