Molecule

ID:66045

General Information

Structure

Molecular Formula

C₉H₅IN₂

Molecular Mass

268.05387

Exact Mass

267.94974617

Charge

0

InChI

InChI=1S/C9H5IN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H

InChIKey

LZEVAWNETZNAGR-UHFFFAOYSA-N

Canonic Smiles

N#Cc1[nH]c2c(c1I)cccc2

Isomeric Smiles

c1(c(c2c([nH]1)cccc2)I)C#N

Calculated Properties

JChem

Acid pKa

11.426159

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.777049

LogD (pH = 7.4)

2.7770138

Log P

2.7770495

Molar Refractivity

56.1061

Polarizability

22.409492

Polar Surface Area

39.58

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