ACD/Labs Online (I-Lab) Version 2.0

I-Lab is produced by Advanced Chemistry Development, Inc. (ACD/Labs). It is an online system available via the Chemical Database Service which provides instant user access to spectroscopy information, compound name generation and physical property prediction facilities.

When you first start Ilab2 you will see a Licence Agreement box.

Licence Agreement

Click Submit         You should then see the I-lab2 Start Screen

Note: In some cases a browser warning may appear (for instance with Internet Explorer Version 8)

However, most of I-Lab 2.0 should still work and this notice can be ignored.

By default, a structure is required for any calculations within I-Lab 2.0. Click on an icon to edit a structure, look it up in the dictionary, open it from a file [*.mol, *.skc, *.sk2 or *.cdx (Max file size 200KB)], paste it in from another drawing package or enter it as a SMILES string.
For example, to draw a structure, click on the icon. A structure editor window appears:

Draw a structure then click the submit button.
Tip: Wait untill the atom is highlighted (in green) before adding a bond or changing the atom type.

By default, the (free) Basic Phys Chem Properties are shown:

Use the menus on the left to choose the property you want to search or predict:

Phys Chem NMR Naming

There are also 2 new ones available (for a trail period): Click on the title to see more information.
ADME             Toxicity
           

For Example: Choose LogP

Note the colouring of the molecule.

If you hold your mouse over the structure
you should see an explanation window

Help, like this explanation box, is available
throughout the program by just holding your mouse      
over the name, icon or structure.

Similar (and exact) structures used to predict the properties are shown along the bottom.

NMR Prediction

When you choose one of the NMR prediction Modules, the resultant spectra, Shift table and Coupling Constants table are all interlinked with the structure. Highlighting a value, line or atom highlights the corresponding value(s), line(s) and atom(s).

Note: Reports, as PDF files, can be downloaded and the spectrum, as a JCAMP file, can be saved.

NMR Database Search

If you search for a compound and it is not in the database. . .


. . . you can change your search to SubStructure or Similar Structure

Other property predictions and database searches can be performed on the same molecule by simply choosing a new property from the menus on the left.