Molecule

ID:68225

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

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

InChIKey

KJTANNMEOBCHKP-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(n1)cc[nH]2

Isomeric Smiles

[nH]1ccc2nc(ccc12)Br

Calculated Properties

JChem

Acid pKa

14.070783

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.2144318

LogD (pH = 7.4)

2.21446

Log P

2.2144604

Molar Refractivity

43.0806

Polarizability

17.429346

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