Molecule

ID:1692

General Information

Structure

MolImage

Molecular Formula

C₁₂H₉ClO₂

Molecular Mass

220.65166

Exact Mass

220.02910721

Charge

0

InChI

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

InChIKey

SNGROCQMAKYWRE-UHFFFAOYSA-N

Canonic Smiles

Clc1ccccc1c1cccc(c1O)O

Isomeric Smiles

c1(c(O)c(O)ccc1)c1c(cccc1)Cl

Calculated Properties

JChem

Acid pKa

9.032542

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

3.6172588

LogD (pH = 7.4)

3.6074486

Log P

3.6173851

Molar Refractivity

59.9608

Polarizability

24.359735

Polar Surface Area

40.46

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.23

LOG S

-3.32

Solubility (Water)

1.05e-01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity