Molecule

ID:52691

General Information

Structure

Molecular Formula

C₅H₄BrIN₂

Molecular Mass

298.90713

Exact Mass

297.86025814

Charge

0

InChI

InChI=1S/C5H4BrIN2/c6-3-1-2-4(8)9-5(3)7/h1-2H,(H2,8,9)

InChIKey

BGQPGYLGRNLJKR-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(n1)I)Br

Isomeric Smiles

c1c(nc(c(c1)Br)I)N

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.2513385

LogD (pH = 7.4)

2.251389

Log P

2.2513897

Molar Refractivity

49.6084

Polarizability

19.080729

Polar Surface Area

38.91

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

No Data Available

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Molecule Details

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References

Bioactivity