Molecule

ID:71018

General Information

Structure

MolImage

Molecular Formula

C₇H₅Cl₂NO₂

Molecular Mass

206.0261

Exact Mass

204.96973377

Charge

0

InChI

InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)

InChIKey

MQWFRBVVABTUKS-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cc(Cl)c(cc1N)Cl

Isomeric Smiles

C(=O)(c1c(cc(c(c1)Cl)Cl)N)O

Calculated Properties

JChem

Acid pKa

4.549534

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

1.6547521

LogD (pH = 7.4)

-0.11660487

Log P

2.6599922

Molar Refractivity

47.6242

Polarizability

17.727373

Polar Surface Area

63.32

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