Molecule

ID:52277

General Information

Structure

Molecular Formula

C₇H₃BrClN

Molecular Mass

216.46242

Exact Mass

214.91373878

Charge

0

InChI

InChI=1S/C7H3BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H

InChIKey

GTTSCQCUEKBTNZ-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(c(c1)Br)Cl

Isomeric Smiles

C(#N)c1cc(c(cc1)Cl)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.2021394

LogD (pH = 7.4)

3.2021394

Log P

3.2021394

Molar Refractivity

44.2072

Polarizability

16.951181

Polar Surface Area

23.79

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