Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Rajendran Satheeshkumar,Kolandaivel Prabha,Kailasam Natesan Vennila,Koray Sayin,Elif Güney,Werner Kaminsky,Roberto Acevedo

Journal of Molecular Structure（2022）

引用 13|浏览3

暂无评分

摘要

•Synthesis of molecule 2-amino-4′-fluorobenzophenone (FAB).•Single crystal XRD studies, Hirshfeld surface analysis and spectral analyses were done.•Experimental results were compared with computational analysis in gas phase.•Mulliken charges, FMO analysis were done.•ADME studies and molecular docking studies show docking with 3WZE.

查看译文

关键词

2-Amino-4′-fluorobenzophenone,DFT calculations,Molecular docking studies,ADME studies

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要