MolecularEntity
Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
TypePending: not final, consumers may ignore itschema.org/MolecularEntity
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Properties (35)
| Property | Expects | Description |
|---|---|---|
| chemicalRole | DefinedTerm | A role played by the BioChemEntity within a chemical context. |
| inChI | Text | Non-proprietary identifier for molecular entity that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations. |
| inChIKey | Text | InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm). |
| iupacName | Text | Systematic method of naming chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC). |
| molecularFormula | Text | The empirical formula is the simplest whole number ratio of all the atoms in a molecule. |
| molecularWeight | QuantitativeValue, Text | This is the molecular weight of the entity being described, not of the parent. Units should be included in the form '<Number> <unit>', for example '12 amu' or as '<QuantitativeValue>. |
| monoisotopicMolecularWeight | QuantitativeValue, Text | The monoisotopic mass is the sum of the masses of the atoms in a molecule using the unbound, ground-state, rest mass of the principal (most abundant) isotope for each element instead of the isotopic average mass. Please include the units in the form '<Number> <unit>', for example '770.230488 g/mol' or as '<QuantitativeValue>. |
| potentialUse | DefinedTerm | Intended use of the BioChemEntity by humans. |
| smiles | Text | A specification in form of a line notation for describing the structure of chemical species using short ASCII strings. Double bond stereochemistry \ indicators may need to be escaped in the string in formats where the backslash is an escape character. |