Molecule

ID:67058

General Information

Structure

MolImage

Molecular Formula

C₉H₅BrN₂

Molecular Mass

221.0534

Exact Mass

219.96361017

Charge

0

InChI

InChI=1S/C9H5BrN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2

InChIKey

JFJQZQISHKWUQJ-UHFFFAOYSA-N

Canonic Smiles

N#CCc1ccc(cc1C#N)Br

Isomeric Smiles

c1(c(cc(cc1)Br)C#N)CC#N

Calculated Properties

JChem

Acid pKa

12.144527

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.2937918

LogD (pH = 7.4)

2.293784

Log P

2.2937918

Molar Refractivity

49.6893

Polarizability

18.501314

Polar Surface Area

47.58

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