Computational pKa Values and Ionization Profiles of Selected Bioactive Natural Hydroquinones, Flavonoids, and Carboxylic Acids

This dataset contains calculated pKa values and ionization profiles at physiological pH for selected bioactive natural compounds, including hydroquinones, flavonoids, and carboxylic acids, using direct, empirical, and reference-based computational approaches.本数据集收录了采用直接法、经验法及基于参考的计算方法所得到的、针对精选生物活性天然化合物的解离常数（pKa）值与生理pH条件下的电离谱，涵盖的化合物类型包括对苯二酚类（hydroquinones）、黄酮类（flavonoids）以及羧酸类（carboxylic acids）。