Molecule

ID:63754

General Information

Structure

MolImage

Molecular Formula

C₇H₅IN₂

Molecular Mass

244.03247

Exact Mass

243.94974617

Charge

0

InChI

InChI=1S/C7H5IN2/c8-6-3-10-7-4-9-2-1-5(6)7/h1-4,10H

InChIKey

JCBUTJANQMHZJJ-UHFFFAOYSA-N

Canonic Smiles

Ic1c[nH]c2c1ccnc2

Isomeric Smiles

[nH]1cc(c2c1cncc2)I

Calculated Properties

JChem

Acid pKa

13.296889

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7653195

LogD (pH = 7.4)

1.7830474

Log P

1.7832799

Molar Refractivity

48.3501

Polarizability

19.716112

Polar Surface Area

28.68

Rotatable Bonds

0

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