Molecule

ID:69167

General Information

Structure

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

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

InChIKey

BOKHADJFZUWNSH-UHFFFAOYSA-N

Canonic Smiles

Brc1nnc2n1cccc2

Isomeric Smiles

c12ccccn1c(nn2)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.8631536

LogD (pH = 7.4)

0.8631647

Log P

0.8631649

Molar Refractivity

43.7774

Polarizability

15.438377

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