Molecule

ID:68413

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

InChI=1S/C6H4BrN3/c7-5-2-4-10-6(9-5)1-3-8-10/h1-4H

InChIKey

DIYTVASYDOBYQA-UHFFFAOYSA-N

Canonic Smiles

Brc1ccn2c(n1)ccn2

Isomeric Smiles

c12nc(ccn1ncc2)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.6272206

LogD (pH = 7.4)

1.627247

Log P

1.6272472

Molar Refractivity

52.2386

Polarizability

15.372669

Polar Surface Area

30.19

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