ACD/I-Lab is an online structure-based prediction engine which calculates physicochemical properties and NMR spectral information. Databases of many properties and spectra can also be searched.
ACD/I-Lab allows the user to:
- Predict and search databases of NMR spectra (1H, 13C, 15N, 19F, 31P), chemical shifts and coupling constants
- Predict and search databases of physicochemical properties (logP, pKa , solubility)
Predictions are made using algorithms developed by ACD/Labs, based on chemical structures entered by:
- Searching the chemical dictionary of >36,000 names and >8,900 chemicals
- Drawing into the I-Lab interface or pasting a structure from ACD/ChemSketch
- Uploading a molecular structure file (.mol, .skc, .cdx, .sk2)
- Typing or pasting a SMILES string
Updates to ACD/I-Lab have been implemented, improvements include:
- Zooming feature for 1H and 13N NMR predicted and literature spectra
- Reports exportable as PDFs
- Image resizing in chemical structure
- Searching of 13C then 1H NMR database
- Copy and pasting
Watch an introductory video to ACD/I-Lab here.
A factsheet with more information about ACD/I-Lab can be downloaded here:
