Molecule

ID:116452

General Information

Structure

Molecular Formula

C₆H₈IN

Molecular Mass

221.03889

Exact Mass

220.97014726

Charge

0

InChI

InChI=1S/C6H8IN/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2

InChIKey

XHHPPESHFGNBLU-UHFFFAOYSA-N

Canonic Smiles

ICCn1cccc1

Isomeric Smiles

n1(cccc1)CCI

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

2.4011614

LogD (pH = 7.4)

2.4011614

Log P

2.4011614

Molar Refractivity

43.443

Polarizability

16.666357

Polar Surface Area

4.93

Rotatable Bonds

2

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