ACD/I-Lab is an online tool which features predictions and databases of physicochemical properties and NMR spectral information. 

How do I generate a compound structure to use for calculations in ACD/I-Lab?

  • Looking up the compound name in the internal dictionary.
  • Drawing the compound in the online Structure Editor.
  • Using an external chemical structure drawing program, and copying and pasting it.
  • Pasting in a SMILES string.

What can be predicted by ACD/I-Lab?

  • NMR spectra (1H, 13C, 15N, 19F, 31P)
  • Physicochemical properties (density, molar refractivity, surface tension, solubility parameters, boiling point and vapour pressure, adsorption coefficient and bioconcentration factor, pKa

What compounds will ACD/I-Lab not calculate properties for?

  • Inorganic or organometallic compounds
  • Salts (the properties of the neutral form will be calculated if possible)
  • Hydrates (the anhydrous analogue's properties will be calculated)
  • Mixtures (the largest organic molecule's properties will be calculated)
  • Stereoisomers (all stereoisomers have the same predicted properties)
  • Proteins (properties will be calculated, but the molecular weight is not recommended to exceed 2000 g mol-1, conformational effects are not taken into account. Brackets used to represent repeating units will not be recognised)
  • Polymers (conformational effects are not taken into account)
  • High molecular weight compounds (properties will be calculated, but the molecular weight is not a to exceed 2000 g mol-1).

Return to the PSDS homepage to begin using ACD/I-Lab