Molecule

ID:63085

General Information

Structure

MolImage

Molecular Formula

C₈H₅BrN₂

Molecular Mass

209.0427

Exact Mass

207.96361017

Charge

0

InChI

InChI=1S/C8H5BrN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H

InChIKey

FLQBSQZDZFVMTO-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)cncn2

Isomeric Smiles

n1c2c(cnc1)cc(cc2)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.1937902

LogD (pH = 7.4)

2.1938148

Log P

2.1938152

Molar Refractivity

46.4233

Polarizability

18.762419

Polar Surface Area

25.78

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