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Solubility

Calculates the solvation energy and solubility for a molecule or a library of molecules in a number of solvents (water and DMSO).

Background: solubility (solvation) - the maximum quantity of solute that can dissolve in a certain quantity of solvent, solvation energy means an energy required to transfer a mole of a solute from a gas phase to solvent.

If you need to calculate the solubility for more then one compound then you need create a library (for more details regarding working with library, see the Library Screening module of this User Manual).

Select a molecule or a library

Select a molecule by clicking on it.

Or open a library of compounds: File->Open Library...

Set solvent

You have two options here

· Water (default)

· Dimethyl Sulfoxide (DMSO)

Press the Apply button.

Results

The results will be shown in the table (Figure 54).

Figure 54 - Results

You can save a report in HTML format.

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