Molecule

ID:42895

General Information

Structure

Molecular Formula

C₄H₃Br₂N₃O₂

Molecular Mass

284.89352

Exact Mass

282.85920035

Charge

0

InChI

InChI=1S/C4H3Br2N3O2/c1-8-4(6)2(9(10)11)3(5)7-8/h1H3

InChIKey

PGMQVDHYFOWDLI-UHFFFAOYSA-N

Canonic Smiles

Cn1nc(c(c1Br)[N+](=O)[O-])Br

Isomeric Smiles

n1(nc(c(c1Br)[N+](=O)[O-])Br)C

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.7844728

LogD (pH = 7.4)

1.7844728

Log P

1.7844728

Molar Refractivity

58.1559

Polarizability

17.380173

Polar Surface Area

63.64

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