Class: ChemicalDescriptor

A chemical descriptor is a data item (quantity or value) about a chemical entity that conforms to a specification for how it is calculated, measured or recorded.

URI: NMRspec:ChemicalDescriptor

Mixin for

• NmrBuffer (mixin)
• NmrSample (mixin)
• NmrSolvent (mixin)

Referenced by Class

Attributes

Own

• ➞inchi _0..1
  • Range: String
• ➞inchikey _0..1
  • Range: String
• ➞smiles _0..1
  • Description: The canocical SMILES of a compound (Sample, Solvent or Buffe)
  • Range: String
• ➞mol_file _0..1
  • Range: MOLfile
• ➞formula _0..1
  • Range: String
• ➞iupac_name _0..1
  • Range: String

Other properties

Mappings:		cheminf:000123