Molecule

ID:79645

General Information

Structure

Molecular Formula

C₆H₃Br₂NO₂

Molecular Mass

280.90152

Exact Mass

278.85305234

Charge

0

InChI

InChI=1S/C6H3Br2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H

InChIKey

HATHNBZPXBWLFB-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1c(Br)cccc1Br

Isomeric Smiles

[N+](=O)(c1c(cccc1Br)Br)[O-]

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.4507353

LogD (pH = 7.4)

3.4507353

Log P

3.4507353

Molar Refractivity

48.6283

Polarizability

18.365112

Polar Surface Area

45.82

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