Molecule

ID:52806

General Information

Structure

MolImage

Molecular Formula

C₉H₅Br₂N

Molecular Mass

286.9507

Exact Mass

284.87887317

Charge

0

InChI

InChI=1S/C9H5Br2N/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H

InChIKey

KWVPZTJLHQKCKD-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2ccccc2nc1Br

Isomeric Smiles

n1c(c(cc2ccccc12)Br)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.8739276

LogD (pH = 7.4)

3.8739278

Log P

3.8739278

Molar Refractivity

56.0671

Polarizability

22.59937

Polar Surface Area

12.89

Rotatable Bonds

0

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