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:


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