Molecule

ID:94409

General Information

Structure

Molecular Formula

C₁₃H₈FIO₂

Molecular Mass

342.1042932

Exact Mass

341.95530572

Charge

0

InChI

InChI=1S/C13H8FIO2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H

InChIKey

OPVSRGOGMBSZEC-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1)C(=O)Oc1ccc(cc1)I

Isomeric Smiles

O(c1ccc(cc1)I)C(=O)c1ccc(cc1)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

4.7063274

LogD (pH = 7.4)

4.7063274

Log P

4.7063274

Molar Refractivity

71.4398

Polarizability

27.364248

Polar Surface Area

26.3

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity