Molecule

ID:76458

General Information

Structure

Molecular Formula

C₆H₄INO₃

Molecular Mass

265.00533

Exact Mass

264.92359099

Charge

0

InChI

InChI=1S/C6H4INO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H

InChIKey

QCKXOEOOXJUACP-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)[N+](=O)[O-])I

Isomeric Smiles

Oc1cc(c(cc1)I)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

7.8471837

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.536675

LogD (pH = 7.4)

2.4071078

Log P

2.5386093

Molar Refractivity

48.7261

Polarizability

18.301825

Polar Surface Area

66.05

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