The Interactive Lab for web-based physical property and spectral prediction one stop shopping

Antony J. Williams and Val Kulkov
ACS Regional Meeting May 1998, Cleveland, Ohio

The Interactive Laboratory, ACD/ILab, is a new universal Web-based gateway to various chemical information resources, property prediction programs and chemical databases. ACD/ILab utilizes Java-based structure drawing and spectral display applets to provide structure submissions for prediction purposes and display of predicted spectra.

Currently, the following database searches and property predictions available at ILab include: IUPAC name generation, CAS name generation, HNMR spectrum prediction, C13 NMR spectrum prediction, pK_a database search (over 9000 structures), pK_a prediction, logP prediction, BP prediction and Vapor pressure prediction.