Molecule

ID:65699

General Information

Structure

Molecular Formula

C₇H₄BrIN₂

Molecular Mass

322.92853

Exact Mass

321.86025814

Charge

0

InChI

InChI=1S/C7H4BrIN2/c8-5-1-2-7-10-3-6(9)11(7)4-5/h1-4H

InChIKey

VADGFPDSVWQCHR-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2n(c1)c(I)cn2

Isomeric Smiles

c1(cn2c(cc1)ncc2I)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.4413297

LogD (pH = 7.4)

2.7089543

Log P

2.7140114

Molar Refractivity

55.2206

Polarizability

21.671192

Polar Surface Area

17.3

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