Molecule

ID:45137

General Information

Structure

MolImage

Molecular Formula

C₆H₇IN₂O

Molecular Mass

250.03705

Exact Mass

249.96031085

Charge

0

InChI

InChI=1S/C6H7IN2O/c1-10-6-5(7)4(8)2-3-9-6/h2-3H,1H3,(H2,8,9)

InChIKey

ZTZOSAQQMYQVRA-UHFFFAOYSA-N

Canonic Smiles

COc1nccc(c1I)N

Isomeric Smiles

c1(c(nccc1N)OC)I

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.0816265

LogD (pH = 7.4)

1.2889051

Log P

1.2923782

Molar Refractivity

48.7407

Polarizability

18.421083

Polar Surface Area

48.14

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