Molecule

ID:69032

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrCl₂N

Molecular Mass

240.91266

Exact Mass

238.89041649

Charge

0

InChI

InChI=1S/C6H4BrCl2N/c7-6-4(9)1-3(8)2-5(6)10/h1-2H,10H2

InChIKey

RPQNMASFJWYHNN-UHFFFAOYSA-N

Canonic Smiles

Clc1cc(N)c(c(c1)Cl)Br

Isomeric Smiles

c1(c(c(cc(c1)Cl)Cl)Br)N

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.1211042

LogD (pH = 7.4)

3.1211612

Log P

3.121162

Molar Refractivity

47.9908

Polarizability

18.253805

Polar Surface Area

26.02

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