Molecule

ID:80650

General Information

Structure

Molecular Formula

C₁₀H₉IN₂

Molecular Mass

284.09633

Exact Mass

283.9810463

Charge

0

InChI

InChI=1S/C10H9IN2/c1-8-10(11)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3

InChIKey

JAKUAKSZBOSBOD-UHFFFAOYSA-N

Canonic Smiles

Ic1cnn(c1C)c1ccccc1

Isomeric Smiles

n1(c2ccccc2)ncc(c1C)I

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.1875331

LogD (pH = 7.4)

3.1875696

Log P

3.18757

Molar Refractivity

62.9319

Polarizability

24.216484

Polar Surface Area

17.82

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