Molecule

ID:3467

General Information

Structure

Molecular Formula

C₉H₁₀IN

Molecular Mass

259.08687

Exact Mass

258.98579733

Charge

0

InChI

InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2

InChIKey

FFCFXJXBXUOFIU-UHFFFAOYSA-N

Canonic Smiles

Ic1ccc2c(c1)CNCC2

Isomeric Smiles

Ic1ccc2c(c1)CNCC2

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.61556405

LogD (pH = 7.4)

0.695289

Log P

2.5004277

Molar Refractivity

55.9781

Polarizability

21.626188

Polar Surface Area

12.03

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.84

LOG S

-3.42

Solubility (Water)

9.81e-02 g/l

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

References

Bioactivity