Molecule

ID:68323

General Information

Structure

MolImage

Molecular Formula

C₇H₄BrNO

Molecular Mass

198.01676

Exact Mass

196.94762575

Charge

0

InChI

InChI=1S/C7H4BrNO/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H

InChIKey

WPERWOJBMXTKKG-UHFFFAOYSA-N

Canonic Smiles

Brc1cccc2c1cno2

Isomeric Smiles

o1ncc2c1cccc2Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.1254215

LogD (pH = 7.4)

2.1254218

Log P

2.1254218

Molar Refractivity

41.4505

Polarizability

16.621143

Polar Surface Area

26.03

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