Molecule

ID:90368

General Information

Structure

MolImage

Molecular Formula

C₇H₃BrCl₂O

Molecular Mass

253.90812

Exact Mass

251.87443208

Charge

0

InChI

InChI=1S/C7H3BrCl2O/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H

InChIKey

BNQXSFFVGRPZIP-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)C(=O)Cl)Br

Isomeric Smiles

O=C(c1c(ccc(c1)Cl)Br)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.5369556

LogD (pH = 7.4)

3.5369556

Log P

3.5369556

Molar Refractivity

49.6003

Polarizability

19.015743

Polar Surface Area

17.07

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