Molecule

ID:71201

General Information

Structure

Molecular Formula

C₈H₆BrClO

Molecular Mass

233.48964

Exact Mass

231.92905449

Charge

0

InChI

InChI=1S/C8H6BrClO/c9-4-6-1-2-8(10)3-7(6)5-11/h1-3,5H,4H2

InChIKey

IBQSIWTXBHCRIW-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc(Cl)ccc1CBr

Isomeric Smiles

C(=O)c1c(ccc(c1)Cl)CBr

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.0625303

LogD (pH = 7.4)

3.0625303

Log P

3.0625303

Molar Refractivity

50.2972

Polarizability

18.743305

Polar Surface Area

17.07

Rotatable Bonds

2

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