Molecule

ID:63523

General Information

Structure

MolImage

Molecular Formula

C₇H₆BrN₃

Molecular Mass

212.04664

Exact Mass

210.97450921

Charge

0

InChI

InChI=1S/C7H6BrN3/c8-6-4-10-7-5(9)2-1-3-11(6)7/h1-4H,9H2

InChIKey

ZHOCYGCQOHNELP-UHFFFAOYSA-N

Canonic Smiles

Nc1cccn2c1ncc2Br

Isomeric Smiles

c1c(N)c2n(c(Br)cn2)cc1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.035177935

LogD (pH = 7.4)

0.3887094

Log P

0.39973158

Molar Refractivity

48.0416

Polarizability

17.340885

Polar Surface Area

43.32

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