Molecule

ID:89237

General Information

Structure

Molecular Formula

C₈H₅BrN₂

Molecular Mass

209.0427

Exact Mass

207.96361017

Charge

0

InChI

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

InChIKey

PDZZZAWKYMHGLA-UHFFFAOYSA-N

Canonic Smiles

Brc1cnc2c(c1)cccn2

Isomeric Smiles

n1c2c(ccc1)cc(cn2)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.0069842

LogD (pH = 7.4)

2.0069852

Log P

2.0069852

Molar Refractivity

47.018

Polarizability

18.133308

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