Molecule

ID:7191

General Information

Structure

MolImage

Molecular Formula

C₇H₄ClIO₂

Molecular Mass

282.46293

Exact Mass

281.89445505

Charge

0

InChI

InChI=1S/C7H4ClIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

InChIKey

NRPQWTVTBCRPEL-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)C(=O)O)I

Isomeric Smiles

c1(cc(c(cc1)I)C(=O)O)Cl

Calculated Properties

JChem

Acid pKa

3.1197703

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.8115391

LogD (pH = 7.4)

-0.29470563

Log P

3.163818

Molar Refractivity

51.4815

Polarizability

19.976107

Polar Surface Area

37.3

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