Molecule

ID:75491

General Information

Structure

MolImage

Molecular Formula

C₈H₁₅BrO₂

Molecular Mass

223.1075

Exact Mass

222.02554172

Charge

0

InChI

InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3

InChIKey

HJEZRYIJNHAIGY-UHFFFAOYSA-N

Canonic Smiles

BrCCCC(=O)OC(C)(C)C

Isomeric Smiles

BrCCCC(=O)OC(C)(C)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.225021

LogD (pH = 7.4)

2.225021

Log P

2.225021

Molar Refractivity

48.4095

Polarizability

19.016148

Polar Surface Area

26.3

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