Molecule

ID:10263

General Information

Structure

Molecular Formula

C₉H₅Cl₂NO

Molecular Mass

214.0481

Exact Mass

212.97481915

Charge

0

InChI

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

InChIKey

IKNOHHYCVNOHER-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1Cl)c1ccno1

Isomeric Smiles

c1cnoc1c1ccc(c(c1)Cl)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.1131048

LogD (pH = 7.4)

3.113107

Log P

3.113107

Molar Refractivity

52.1233

Polarizability

21.042553

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