Molecule

ID:79183

General Information

Structure

Molecular Formula

C₇H₅BrINO

Molecular Mass

325.92917

Exact Mass

324.85992379

Charge

0

InChI

InChI=1S/C7H5BrINO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)

InChIKey

PSQDNPRLSXTGEU-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(c(c1)C(=O)N)I

Isomeric Smiles

Brc1cc(c(cc1)I)C(=O)N

Calculated Properties

JChem

Acid pKa

12.8720875

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.521583

LogD (pH = 7.4)

2.5215845

Log P

2.5215833

Molar Refractivity

56.1217

Polarizability

21.553072

Polar Surface Area

43.09

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