Molecule

ID:78408

General Information

Structure

MolImage

Molecular Formula

C₈H₇IN₂

Molecular Mass

258.05905

Exact Mass

257.96539623

Charge

0

InChI

InChI=1S/C8H7IN2/c1-5-2-3-7-6(4-5)8(9)11-10-7/h2-4H,1H3,(H,10,11)

InChIKey

IZIWHSYVQDJETA-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc2c(c1)c(I)n[nH]2

Isomeric Smiles

[nH]1c2ccc(cc2c(n1)I)C

Calculated Properties

JChem

Acid pKa

10.981682

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.7712586

LogD (pH = 7.4)

2.77115

Log P

2.7712612

Molar Refractivity

54.1849

Polarizability

21.539698

Polar Surface Area

28.68

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