Molecule

ID:42391

General Information

Structure

MolImage

Molecular Formula

C₈H₆BrN₃

Molecular Mass

224.05734

Exact Mass

222.97450921

Charge

0

InChI

InChI=1S/C8H6BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h1-6H

InChIKey

QOVHYYVLNOSCPT-UHFFFAOYSA-N

Canonic Smiles

Brc1cnc(nc1)n1cccc1

Isomeric Smiles

c1(n2cccc2)ncc(cn1)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.4587877

LogD (pH = 7.4)

2.4587927

Log P

2.4587927

Molar Refractivity

60.0435

Polarizability

18.706535

Polar Surface Area

30.71

Rotatable Bonds

1

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