Influence of functional groups on the physicochemical properties of small molecules

Abstract

The study analyzes the influence of various functional groups on the physicochemical properties of small molecules with a benzene core. Key properties such as solubility, partition coefficient, molecular weight, the number of hydrogen bonds, and rotatable bonds were calculated, while pKa values were determined using computational methods. The obtained data revealed patterns in how functional groups affect molecular properties, which is crucial for predicting bioavailability and designing pharmaceutical compounds