Prediction of compounds properties

How to calculate the key molecular properties of a compound?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Molecular properties.
How to predict which solvents are likely to dissolve a compound?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Solvation and check the table on the right.
How to predict how hydrophobic a compound is?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Solvation and check hydrophylic-hydrophobic range below.
How to predict the isotopic pattern of a compound?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Isotopic pattern.
How to predict the 1D and 2D NMR spectra of a compound?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Nuclear Magnetic Resonance (NMR).
How to predict the IR spectrum of a compound?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Infrared spectrum (FT-IR).
How to predict the Retardation Factor on a Thin Layer Chromatography (TLC)?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Retardation factor (TLC).
How to screen for the best chromatographic eluent?
  • If the compound is already defined as the reagent or product of any chemical reaction of the scheme, locate it, right-click on the compound and select the Predict properties option.

Alternatively, you can directly define the compound. To do so, click on the Properties predictor button of the Compounds tab. After that, push the Draw/import structure button, enter the molecular structure of your compound and hit Apply.

  • Select Chromatographic eluent.
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