Molecule

ID:63119

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

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

InChIKey

KTKMLXBEBKGQGL-UHFFFAOYSA-N

Canonic Smiles

Brc1cnc2c(n1)cc[nH]2

Isomeric Smiles

c12ncc(nc1cc[nH]2)Br

Calculated Properties

JChem

Acid pKa

13.789318

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.363917

LogD (pH = 7.4)

1.3642457

Log P

1.36425

Molar Refractivity

40.8763

Polarizability

16.003069

Polar Surface Area

41.57

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