Molecule

ID:32648

General Information

Structure

MolImage

Molecular Formula

C₆H₅BBrClO₂

Molecular Mass

235.2707

Exact Mass

233.92544948

Charge

0

InChI

InChI=1S/C6H5BBrClO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H

InChIKey

FXNDJNORPGEJIP-UHFFFAOYSA-N

Canonic Smiles

OB(c1c(Cl)cccc1Br)O

Isomeric Smiles

c1(c(cccc1Cl)Br)B(O)O

Calculated Properties

JChem

Acid pKa

8.136533

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

2.9486036

LogD (pH = 7.4)

2.8767986

Log P

2.9496

Molar Refractivity

43.0311

Polarizability

18.373175

Polar Surface Area

40.46

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