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The skeletal formula of the antidepressant drug escitalopram, featuring skeletal representations of heteroatoms, a triple bond, phenyl groups and stereochemistry. The skeletal formula, line-angle formula, bond-line formula or shorthand formula of an organic compound is a type of molecular structural formula that serves as a shorthand representation of a molecule's bonding and some details of ...
Skeletal structural formula of Vitamin B 12.Many organic molecules are too complicated to be specified by a molecular formula.. The structural formula of a chemical compound is a graphic representation of the molecular structure (determined by structural chemistry methods), showing how the atoms are possibly arranged in the real three-dimensional space.
MOPAC was originally developed in Michael Dewar's research group in the early 1980's and released as public domain software on the Quantum Chemistry Program Exchange in 1983. [7] It became commercial software in 1993, developed and distributed by Fujitsu , and Stewart Computational Chemistry took over commercial development and distribution in ...
A skeletal diagram of butane. Chemical structures may be written in more compact forms, particularly when showing organic molecules. In condensed structural formulas, many or even all of the covalent bonds may be left out, with subscripts indicating the number of identical groups attached to a particular atom.
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
A skeletal isomer of a compound is a structural isomer that differs from it in the atoms and bonds that are considered to comprise the "skeleton" of the molecule. For organic compounds , such as alkanes , that usually means the carbon atoms and the bonds between them.
Acetylacetone is an organic compound with the chemical formula CH 3 −C(=O)−CH 2 −C(=O)−CH 3. It is classified as a 1,3-diketone. It exists in equilibrium with a tautomer CH 3 −C(=O)−CH=C(−OH)−CH 3. The mixture is a colorless liquid.