Molecule

ID:64444

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

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

InChIKey

VGJYOOVSVQHZPL-UHFFFAOYSA-N

Canonic Smiles

Brc1ccn2c(c1)ncn2

Isomeric Smiles

c12n(ncn2)ccc(c1)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.9330677

LogD (pH = 7.4)

1.9335536

Log P

1.9335598

Molar Refractivity

52.3745

Polarizability

15.327546

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