Molecule

ID:43597

General Information

Structure

Molecular Formula

C₉H₅ClINO

Molecular Mass

305.49957

Exact Mass

304.91043947

Charge

0

InChI

InChI=1S/C9H5ClINO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h1-4H,(H,12,13)

InChIKey

ROKKHCASWKGOAD-UHFFFAOYSA-N

Canonic Smiles

Clc1cc(I)c2c(c1)c(=O)cc[nH]2

Isomeric Smiles

c12c(c(cc(c2)Cl)I)[nH]ccc1=O

Calculated Properties

JChem

Acid pKa

10.411067

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.482914

LogD (pH = 7.4)

3.482517

Log P

3.4829192

Molar Refractivity

63.186

Polarizability

23.227707

Polar Surface Area

29.1

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