Constitutional
Topological
Geometrical
Electrostatic
CPSA
Quantum-chemical
MO-related
Thermodynamic
 

Constitutional Descriptors

  • total number of atoms in the molecule

  • absolute and relative numbers of atoms of certain chemical identity (C, H, O, N, F, etc.) in the molecule

  • absolute and relative numbers of certain chemical groups and functionalities in the molecule

  • total number of bonds in the molecule

  • absolute and relative numbers of single, double, triple, aromatic or other bonds in the molecule

  • total number of rings, number of rings divided by the total number of atoms

  • total and relative number of 6-atoms aromatic rings

  • molecular weight and average atomic weight

 

 
       
       
   
 
   
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