Molecule

ID:69180

General Information

Structure

MolImage

Molecular Formula

C₁₂H₉ClO₂

Molecular Mass

220.65166

Exact Mass

220.02910721

Charge

0

InChI

InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H

InChIKey

XQMRZWSYBUCVAX-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(cc1)Oc1ccc(cc1)Cl

Isomeric Smiles

O(c1ccc(cc1)O)c1ccc(cc1)Cl

Calculated Properties

JChem

Acid pKa

9.696152

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.773985

LogD (pH = 7.4)

3.7718341

Log P

3.7740123

Molar Refractivity

59.0845

Polarizability

23.114775

Polar Surface Area

29.46

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity