Molecule

ID:46006

General Information

Structure

Molecular Formula

C₉H₉Cl₂NO

Molecular Mass

218.07986

Exact Mass

217.00611927

Charge

0

InChI

InChI=1S/C9H9Cl2NO/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7,12H,4-5H2

InChIKey

PMLDXMJQTBVTFZ-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)Cl)OC1CNC1

Isomeric Smiles

c1(c(cc(cc1)Cl)Cl)OC1CNC1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.27345774

LogD (pH = 7.4)

1.3921925

Log P

2.5475025

Molar Refractivity

52.5564

Polarizability

21.115147

Polar Surface Area

21.26

Rotatable Bonds

2

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