ACD/Labs Online (I-Lab)

List of Services (May 2004)

NMR

• ¹H NMR spectrum prediction
• HNMR database search (over 165,000 structures)
• ¹³C NMR spectrum prediction
• CNMR database search (over 165,000 structures)
• ¹⁹F NMR spectrum prediction
• FNMR database search (over 13,800 structures)
• ³¹P NMR spectrum prediction
• PNMR database search (over 22,600 structures)
• ¹⁵N NMR spectrum prediction
• NNMR database search (over 8000 structures)

Naming

• Name generation according to IUPAC rules
• Index name generation according to CAS rules
• Structure generation from chemical name

Molecular Physical Properties (PhysChem)

• pK_a prediction
• pK_a database search (about 16,000 structures)
• LogP prediction
• LogP database search (over 18,000 structures)
• LogD prediction
• Aqueous solubility prediction
• Solubility database search (over 5000 compounds)
• Boiling point/Vapor pressure/Enthalpy of vaporization prediction
• Adsorption coefficient/Bioconcentration factor prediction
• Molar Refractivity prediction
• Molar Volume prediction
• Parachor prediction
• Refractive Index prediction
• Surface Tension prediction
• Density prediction
• Dielectric Constant calculation
• Polarizability prediction
• Monoisotopic Mass prediction
• Nominal Mass prediction
• Average Mass prediction

Chromatography

• Public Chromatography Applications Database (enabled by ACD/Web Librarian)

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