Prediction of compounds properties
Search, consult, visualize and predict the properties of organic compounds. Store the substances that you use in your projects to easily recover them in the future and build your own compounds library.
Check at a glance the main properties of a compound
Enter any organic compound, even if it has not been described in the literature, and get access to its molecular features:
- Molecular formula and elemental analysis
- Molecular weight and exact mass
- Electric charge
- LogP and logS
- Total and heavy atoms count
- Number of rotatable bonds and stereocentres
- Hydrogen bonds donors/acceptors count and PSA
- Lipinski’s rule of five
- Number of moles and concentration
Get access to isotopic patterns
Draw any organic compound and examine the most probable isotopic pattern outcomes under several detection conditions:
- Detection mode: [M], [M+H]+, [M+Na]+, [M-H]–, etc.
- Charge: positive, negative or neutral
- Customizable formula variations
Predict solvation likeliness
Enter any organic compound and uncover the most probable solvents in which it may dissolve efficiently.
Choose the most appropriate solvent media on the basis of the score percentage (derived from LogP values)
Predict the expected TLC
As Thin-Layer Chromatography (TLC) is one of the most used techniques to monitor de step of chemical reactions and infer whether a particular compound is present in a mixture or not, its prediction can become an extremely powerful tool when tackling new projects.
The Retardation Factor (Rf) can be predicted by indicating which stationary phase (chromatography plates) and eluent phase (solvent mixture) should be employed.
Screen for the most convenient chromatographic eluent
Finding the eluent to perform a Thin-Layer Chromatography (TLC) becomes an easy task by letting the software look for the best solvent combinations.
Simply draw a molecule, indicate a stationary phase and specify which Retardation Factor (Rf) range would you find it suitable.
Compare the NMR predictions of different compounds
Predict the 1H and 13C NMR spectra that you can expect for any set of compounds, compare them and locate which signals are key to distinguish the compounds.
Compare the infrared (FT-IR) signals of several compounds
Predict the IR spectra that you can expect for any set of compounds, compare them and locate which signals are key to distinguish the compounds.
Uncover how hydrophobic or hydrophilic your compounds are
Quantify the polar or apolar character of any set of organic compounds, sort and compare them.
