Molecule

ID:69232

General Information

Structure

Molecular Formula

C₇H₈IN

Molecular Mass

233.04959

Exact Mass

232.97014726

Charge

0

InChI

InChI=1S/C7H8IN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3

InChIKey

IZVRDZGBMDYYQT-UHFFFAOYSA-N

Canonic Smiles

CNc1ccc(cc1)I

Isomeric Smiles

N(c1ccc(cc1)I)C

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.331146

LogD (pH = 7.4)

2.3743882

Log P

2.3749685

Molar Refractivity

49.6143

Polarizability

18.424557

Polar Surface Area

12.03

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

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Molecule Details

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References

Bioactivity