Molecule

ID:67131

General Information

Structure

MolImage

Molecular Formula

C₈H₄BrClN₂

Molecular Mass

243.48776

Exact Mass

241.92463782

Charge

0

InChI

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

InChIKey

NVMDCMMESVPNHN-UHFFFAOYSA-N

Canonic Smiles

Brc1cccc2c1ncnc2Cl

Isomeric Smiles

n1cnc(c2cccc(c12)Br)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.0180364

LogD (pH = 7.4)

3.018037

Log P

3.018037

Molar Refractivity

52.2894

Polarizability

20.786865

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