Calculation of Substituent Properties v2024.02 by Peter Ertl
Draw your substituent and mark its connection with the molecule using the R atom, then press the Calculate... button.
This tool allows to calculate Hammett sigma constants characterizing electron donating and withdrawing power of substituents. These properties are obtained using quantum chemical calculations. Details about the methodology are available in this open access article in Chemistry-Methods.
To start the calculations, draw your substituent and mark its connection with the rest of the molecule by using the R atom. For example to calculate properties of oxazolyl, provide the following input:
Together with the σ-meta and σ-para constants also the Hanch π hydrophobicity substituent parameter is provided, calculated using fragment contributions.
If you have any suggestions or comments, do not hesitate to contact me.