Molecule

ID:82249

General Information

Structure

Molecular Formula

C₅H₄BBr₂NO₂

Molecular Mass

280.70976

Exact Mass

278.87018277

Charge

0

InChI

InChI=1S/C5H4BBr2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2,10-11H

InChIKey

CCCKCHBPJIPSTG-UHFFFAOYSA-N

Canonic Smiles

OB(c1c(Br)cncc1Br)O

Isomeric Smiles

n1cc(c(c(c1)Br)B(O)O)Br

Calculated Properties

JChem

Acid pKa

8.001425

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

1.9101403

LogD (pH = 7.4)

1.8148918

Log P

1.9115

Molar Refractivity

43.6922

Polarizability

18.735668

Polar Surface Area

53.35

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