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The generator is purely mathematical and does not involve the interpretation of any spectral data. Spectral data are used for structure scoring and substructure information. Based on the molecular formula, the generator forms bonds between pairs of atoms, and all the extensions are checked against the given constraints.
In chemistry, a salt or ionic compound is a chemical compound consisting of an assembly of positively charged ions and negatively charged ions , [1] which results in a compound with no net electric charge (electrically neutral). The constituent ions are held together by electrostatic forces termed ionic bonds.
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.
The sulfur and iodine compounds are recovered and reused, hence the consideration of the process as a cycle. This S–I process is a chemical heat engine . Heat enters the cycle in high-temperature endothermic chemical reactions 2 and 3, and heat exits the cycle in the low-temperature exothermic reaction 1.
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. Another shorthand structural diagram is the skeletal formula (also known as a bond-line formula or carbon skeleton diagram).
An ionic compound is named by its cation followed by its anion. See polyatomic ion for a list of possible ions. For cations that take on multiple charges, the charge is written using Roman numerals in parentheses immediately following the element name. For example, Cu(NO 3) 2 is copper(II) nitrate, because the charge of two nitrate ions (NO −
SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
The cycle is concerned with the formation of an ionic compound from the reaction of a metal (often a Group I or Group II element) with a halogen or other non-metallic element such as oxygen. Born–Haber cycles are used primarily as a means of calculating lattice energy (or more precisely enthalpy [note 1]), which cannot otherwise be measured ...