Molecule

ID:73995

General Information

Structure

Molecular Formula

C₉H₅Cl₂NO

Molecular Mass

214.0481

Exact Mass

212.97481915

Charge

0

InChI

InChI=1S/C9H5Cl2NO/c10-6-1-2-7(8(11)5-6)9-3-4-13-12-9/h1-5H

InChIKey

SPVRCFRPTDHTOO-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)Cl)c1nocc1

Isomeric Smiles

n1c(c2c(cc(cc2)Cl)Cl)cco1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.578956

LogD (pH = 7.4)

3.5789564

Log P

3.5789564

Molar Refractivity

51.8738

Polarizability

21.02551

Polar Surface Area

26.03

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