Molecule

ID:64753

General Information

Structure

MolImage

Molecular Formula

C₅H₁₁BrO₂

Molecular Mass

183.04364

Exact Mass

181.99424159

Charge

0

InChI

InChI=1S/C5H11BrO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3

InChIKey

HFTQXLCZRCQAAX-UHFFFAOYSA-N

Canonic Smiles

COC(C(Br)C)OC

Isomeric Smiles

C(C(OC)OC)(C)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.6700121

LogD (pH = 7.4)

1.6700121

Log P

1.6700121

Molar Refractivity

35.5392

Polarizability

14.219564

Polar Surface Area

18.46

Rotatable Bonds

3

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