Molecule

ID:64256

General Information

Structure

MolImage

Molecular Formula

C₆H₈IN₃

Molecular Mass

249.05229

Exact Mass

248.97629527

Charge

0

InChI

InChI=1S/C6H8IN3/c1-10(2)6-4-8-3-5(7)9-6/h3-4H,1-2H3

InChIKey

QACQSWJTVMYKTQ-UHFFFAOYSA-N

Canonic Smiles

CN(c1cncc(n1)I)C

Isomeric Smiles

n1c(N(C)C)cncc1I

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.201932

LogD (pH = 7.4)

1.2019345

Log P

1.2019345

Molar Refractivity

49.5569

Polarizability

18.720942

Polar Surface Area

29.02

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