Molecule

ID:67907

General Information

Structure

Molecular Formula

C₁₂H₆Br₂N₂

Molecular Mass

337.99744

Exact Mass

335.8897722

Charge

0

InChI

InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H

InChIKey

IDWJREBUVYSPKS-UHFFFAOYSA-N

Canonic Smiles

Brc1cnc2c(c1)ccc1c2ncc(c1)Br

Isomeric Smiles

c12c(ccc3cc(cnc13)Br)cc(cn2)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.8246086

LogD (pH = 7.4)

3.8260422

Log P

3.8260603

Molar Refractivity

69.1462

Polarizability

29.019466

Polar Surface Area

25.78

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