Below are the list of the other names (synonyms) of caffeine including the various registry numbers, if available: The caffeine compound may be called differently depending on the various different situations of industrial applications. Other names (synonyms) or registry numbers of caffeine.The molecular weight of caffeine is available in molecular weight page of caffeine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula. The molecular formula of caffeine is available in chemical formula page of caffeine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
#Caffeine structure cute software#
The caffeine structure data file can be imported to most of the cheminformatics software systems and applications. The structure data file (SDF/MOL File) of caffeine is available for download in the SDF page of caffeine, which provides the information about the atoms, bonds, connectivity and coordinates of caffeine. Structure Data File (SDF/MOL File) of caffeine.The SMILES string of caffeine is Cn1cnc2n(C)c(=O)n(C)c(=O)c12, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the caffeine. SMILES (Simplified Molecular-Input Line-Entry System) string of caffeine.
Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plusįree Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
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