First release of pKa-Prospector.
These pKa databases represent the extremely careful conversion of IUPAC’s extensive compilations of experimental pKa values of organic acids and bases (in aqueous solution) from book form into fully curated computer-readable data. The pKa-Prospector application provides a tool for users primarily interested in their own compound to find what the primary data may say about their compound or model compounds closely analogous to their molecule of interest.
- Auto-identify ionizable centers.
- Auto-search to identify model compounds.
- Additional search types include property, substructure, exact and fingerprint similarity.
- Export PDF to share results.
- Extensible to operate over user supplied data.