Molecule

ID:41708

General Information

Structure

MolImage

Molecular Formula

C₆H₅Cl₂NO

Molecular Mass

178.016

Exact Mass

176.97481915

Charge

0

InChI

InChI=1S/C6H5Cl2NO/c7-5-2-9-6(8)1-4(5)3-10/h1-2,10H,3H2

InChIKey

ANEJVRSCWQZIPR-UHFFFAOYSA-N

Canonic Smiles

OCc1cc(Cl)ncc1Cl

Isomeric Smiles

c1(c(cnc(c1)Cl)Cl)CO

Calculated Properties

JChem

Acid pKa

14.408667

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.41649

LogD (pH = 7.4)

1.4164901

Log P

1.4164902

Molar Refractivity

41.3879

Polarizability

15.806038

Polar Surface Area

33.12

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