Molecule

ID:67253

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(1-2-8)10-4-5/h3-4H,1H2

InChIKey

XLGDBMBECTZVKI-UHFFFAOYSA-N

Canonic Smiles

N#CCc1ncc(cn1)Br

Isomeric Smiles

c1(ncc(cn1)Br)CC#N

Calculated Properties

JChem

Acid pKa

11.081139

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.1431762

LogD (pH = 7.4)

1.1430876

Log P

1.143178

Molar Refractivity

40.2929

Polarizability

15.04561

Polar Surface Area

49.57

Rotatable Bonds

1

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