Molecule

ID:73692

General Information

Structure

MolImage

Molecular Formula

C₈H₁₃BrO₂

Molecular Mass

221.09162

Exact Mass

220.00989166

Charge

0

InChI

InChI=1S/C8H13BrO2/c1-3-11-8(10)6-4-5-7(2)9/h2-6H2,1H3

InChIKey

TUFYYHHBZMEIAW-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)CCCC(=C)Br

Isomeric Smiles

O=C(CCCC(=C)Br)OCC

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.2551737

LogD (pH = 7.4)

2.2551737

Log P

2.2551737

Molar Refractivity

48.3236

Polarizability

18.778368

Polar Surface Area

26.3

Rotatable Bonds

6

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity