Molecule

ID:3983

General Information

Structure

Molecular Formula

C₁₂H₈Cl₂O₂

Molecular Mass

255.09672

Exact Mass

253.99013486

Charge

0

InChI

InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H

InChIKey

BYNQFCJOHGOKSS-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1)Oc1ccc(cc1O)Cl

Isomeric Smiles

c1c(ccc(c1O)Oc1ccc(cc1)Cl)Cl

Calculated Properties

JChem

Acid pKa

7.69837

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

4.3753357

LogD (pH = 7.4)

4.2026887

Log P

4.378057

Molar Refractivity

63.8893

Polarizability

25.00863

Polar Surface Area

29.46

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.49

LOG S

-3.89

Solubility (Water)

3.27e-02 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