Molecule

ID:43254

General Information

Structure

MolImage

Molecular Formula

C₆H₄INO₂

Molecular Mass

249.00593

Exact Mass

248.92867637

Charge

0

InChI

InChI=1S/C6H4INO2/c7-5-1-4(3-9)2-8-6(5)10/h1-3H,(H,8,10)

InChIKey

MUZFYISCCNBZTD-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c[nH]c(=O)c(c1)I

Isomeric Smiles

c1(=O)c(cc(c[nH]1)C=O)I

Calculated Properties

JChem

Acid pKa

9.589715

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.27895367

LogD (pH = 7.4)

0.27650797

Log P

0.27898496

Molar Refractivity

46.4681

Polarizability

17.1765

Polar Surface Area

46.17

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