Correct Formal Charge

Oscar,

It's not extremely complicated, but one doesn't generally have sufficient information to be able to do it correctly.

Assuming that the octet rule should apply to the molecule, you need 3 of the following four pieces of information and then you can calculate the last :

  • formal charge
  • number of attached hydrogens
  • heavy-atom valence (sum of all bond orders to non-hydrogen atoms)
  • number of radical electrons

Typical chemistry files (i.e. SMILES and MOL) assume that everything is specified except the number of attached hydrogens.

Best,

-greg