Molecule

ID:65095

General Information

Structure

Molecular Formula

C₇H₈INO

Molecular Mass

249.04899

Exact Mass

248.96506188

Charge

0

InChI

InChI=1S/C7H8INO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3

InChIKey

CYDBBGSUZRDOPE-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(c(c1)N)I

Isomeric Smiles

c1c(c(cc(c1)OC)N)I

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.9146734

LogD (pH = 7.4)

1.9155815

Log P

1.915593

Molar Refractivity

50.5841

Polarizability

19.193073

Polar Surface Area

35.25

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

No Data Available

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Molecule Details

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References

Bioactivity