Molecule

ID:68571

General Information

Structure

MolImage

Molecular Formula

C₈H₈BrCl

Molecular Mass

219.50612

Exact Mass

217.94978994

Charge

0

InChI

InChI=1S/C8H8BrCl/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3

InChIKey

CFMPIQSLDJXNPD-UHFFFAOYSA-N

Canonic Smiles

Clc1cc(C)c(c(c1)C)Br

Isomeric Smiles

c1(c(c(cc(c1)Cl)C)Br)C

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

4.3728857

LogD (pH = 7.4)

4.3728857

Log P

4.3728857

Molar Refractivity

48.568

Polarizability

18.539125

Polar Surface Area

0.0

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