Molecule

ID:64426

General Information

Structure

MolImage

Molecular Formula

C₆H₃BrCl₂O

Molecular Mass

241.89742

Exact Mass

239.87443208

Charge

0

InChI

InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

InChIKey

KGURSDWHGSLAPP-UHFFFAOYSA-N

Canonic Smiles

Brc1cc(Cl)c(c(c1)Cl)O

Isomeric Smiles

c1(c(c(cc(c1)Br)Cl)O)Cl

Calculated Properties

JChem

Acid pKa

6.0640616

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.542711

LogD (pH = 7.4)

2.361915

Log P

3.6465225

Molar Refractivity

45.2713

Polarizability

17.806185

Polar Surface Area

20.23

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