Molecule

ID:8787

General Information

Structure

Molecular Formula

C₁₂H₈I₂O

Molecular Mass

422.00026

Exact Mass

421.86646088

Charge

0

InChI

InChI=1S/C12H8I2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H

InChIKey

VHEGXFQQYZIMMF-UHFFFAOYSA-N

Canonic Smiles

Ic1ccc(cc1)Oc1ccc(cc1)I

Isomeric Smiles

c1c(ccc(c1)Oc1ccc(cc1)I)I

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

5.331422

LogD (pH = 7.4)

5.331422

Log P

5.331422

Molar Refractivity

79.0238

Polarizability

31.016327

Polar Surface Area

9.23

Rotatable Bonds

2

Lipinski's Rule of Five

false

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