Molecule

ID:65804

General Information

Structure

MolImage

Molecular Formula

C₇H₄BrNO₃

Molecular Mass

230.01556

Exact Mass

228.93745499

Charge

0

InChI

InChI=1S/C7H4BrNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H

InChIKey

WRIAMYXQKSDDRP-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(Br)cccc1[N+](=O)[O-]

Isomeric Smiles

c1ccc(c(c1Br)C=O)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.394485

LogD (pH = 7.4)

2.394485

Log P

2.394485

Molar Refractivity

46.5853

Polarizability

17.171593

Polar Surface Area

60.21

Rotatable Bonds

2

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