Molecule

ID:67992

General Information

Structure

Molecular Formula

C₅H₂BrClN₂O₂

Molecular Mass

237.43858

Exact Mass

235.89881699

Charge

0

InChI

InChI=1S/C5H2BrClN2O2/c6-5-4(7)1-3(2-8-5)9(10)11/h1-2H

InChIKey

VDVNBTTZUJOHJZ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cnc(c(c1)Cl)Br

Isomeric Smiles

c1(c(cc(cn1)[N+](=O)[O-])Cl)Br

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.273877

LogD (pH = 7.4)

2.273877

Log P

2.273877

Molar Refractivity

43.4914

Polarizability

16.51652

Polar Surface Area

56.03

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