Molecule

ID:52845

General Information

Structure

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

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

InChIKey

NZUWATDXQMWXMY-UHFFFAOYSA-N

Canonic Smiles

Brc1cncc2c1cc[nH]2

Isomeric Smiles

c1ncc2c(c1Br)cc[nH]2

Calculated Properties

JChem

Acid pKa

13.7902775

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.6110897

LogD (pH = 7.4)

1.6229342

Log P

1.623088

Molar Refractivity

42.6104

Polarizability

17.379883

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

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Molecule Details

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References

Bioactivity