Molecule

ID:78092

General Information

Structure

Molecular Formula

C₈H₅BrN₂

Molecular Mass

209.0427

Exact Mass

207.96361017

Charge

0

InChI

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

InChIKey

UJEGBESUCWOWNQ-UHFFFAOYSA-N

Canonic Smiles

Brc1cccc2c1nccn2

Isomeric Smiles

n1ccnc2c(cccc12)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.0678198

LogD (pH = 7.4)

2.0678308

Log P

2.067831

Molar Refractivity

45.0732

Polarizability

18.77284

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