Molecule

ID:75415

General Information

Structure

Molecular Formula

C₁₃H₁₁IO

Molecular Mass

310.13031

Exact Mass

309.98546297

Charge

0

InChI

InChI=1S/C13H11IO/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,1H3

InChIKey

VLFXLXIIUUXNFE-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)Oc1ccc(cc1)I

Isomeric Smiles

O(c1ccc(cc1)C)c1ccc(cc1)I

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

4.915899

LogD (pH = 7.4)

4.915899

Log P

4.915899

Molar Refractivity

70.7025

Polarizability

27.417685

Polar Surface Area

9.23

Rotatable Bonds

2

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