Molecule

ID:74752

General Information

Structure

Molecular Formula

C₅H₆Br₂N₂

Molecular Mass

253.92254

Exact Mass

251.8897722

Charge

0

InChI

InChI=1S/C5H6Br2N2/c1-3-8-4(6)5(7)9(3)2/h1-2H3

InChIKey

IRPMMLNFWNJAMH-UHFFFAOYSA-N

Canonic Smiles

Cc1nc(c(n1C)Br)Br

Isomeric Smiles

n1(c(nc(c1Br)Br)C)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.622186

LogD (pH = 7.4)

1.6446055

Log P

1.6448994

Molar Refractivity

44.22

Polarizability

16.844292

Polar Surface Area

17.82

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