Molecule

ID:68631

General Information

Structure

MolImage

Molecular Formula

C₉H₇ClO₂

Molecular Mass

182.60368

Exact Mass

182.01345714

Charge

0

InChI

InChI=1S/C9H7ClO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2

InChIKey

YBCBUDKINFJWHE-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)OCCC2=O

Isomeric Smiles

C1CC(=O)c2ccc(cc2O1)Cl

Calculated Properties

JChem

Acid pKa

14.375327

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.9156085

LogD (pH = 7.4)

1.9156084

Log P

1.9156085

Molar Refractivity

45.8691

Polarizability

17.757065

Polar Surface Area

26.3

Rotatable Bonds

0

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