Molecule

ID:67755

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

InChI=1S/C7H5BrN2/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)

InChIKey

LKXJGVGBEDEAAW-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(n1)[nH]cc2

Isomeric Smiles

[nH]1ccc2ccc(nc12)Br

Calculated Properties

JChem

Acid pKa

15.441888

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.196059

LogD (pH = 7.4)

2.1960719

Log P

2.196072

Molar Refractivity

43.4052

Polarizability

16.803024

Polar Surface Area

28.68

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