Molecule

ID:68558

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrClO

Molecular Mass

207.45236

Exact Mass

205.91340443

Charge

0

InChI

InChI=1S/C6H4BrClO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H

InChIKey

FMRKYXVZQWHGDA-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)O)Br

Isomeric Smiles

c1(c(ccc(c1)Cl)Br)O

Calculated Properties

JChem

Acid pKa

7.418467

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.0373068

LogD (pH = 7.4)

2.7535412

Log P

3.0424778

Molar Refractivity

40.4665

Polarizability

15.77707

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

No Data Available

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Molecule Details

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References

Bioactivity