Molecule

ID:67115

General Information

Structure

Molecular Formula

C₈H₄BrClN₂

Molecular Mass

243.48776

Exact Mass

241.92463782

Charge

0

InChI

InChI=1S/C8H4BrClN2/c9-6-2-1-5-4-11-8(10)12-7(5)3-6/h1-4H

InChIKey

LEVIQMAFISIVMA-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)nc(nc2)Cl

Isomeric Smiles

n1c(ncc2ccc(cc12)Br)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.1023653

LogD (pH = 7.4)

3.1023655

Log P

3.1023655

Molar Refractivity

51.9219

Polarizability

20.828743

Polar Surface Area

25.78

Rotatable Bonds

0

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