Molecule

ID:88255

General Information

Structure

MolImage

Molecular Formula

C₈H₆BrClO

Molecular Mass

233.48964

Exact Mass

231.92905449

Charge

0

InChI

InChI=1S/C8H6BrClO/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3

InChIKey

JFRRHWPXPJGZLY-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(c(c1)C)C(=O)Cl

Isomeric Smiles

O=C(c1c(cc(cc1)Br)C)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.4463325

LogD (pH = 7.4)

3.4463325

Log P

3.4463325

Molar Refractivity

49.8367

Polarizability

18.751116

Polar Surface Area

17.07

Rotatable Bonds

1

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