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Reaxys: Modifing Properties

Atom properties

Right click on the atom to open the atom properties menu. 

  

Advanced

  • Bond orders: Valence
  • Connections : Total number of connections an atom makes
  • Ring count : Number of rings of which the atom is a part
  • Smallest ring size : Size of smallest ring of which the atom is a part
  • Ring bond : Total number of ring bonds the atom forms
  • Substitutions: Number of non-hydrogen substituents connected to the atom
  • Unsaturated: Makes the atom saturated or unsaturated
  • Aromaticity: Specifies whether the atom is aromatic (a) or aliphatic (A)

Bond Properties

  • Choose the bond of interest using the bond   button.
  • Right click on the selected bond to open the menu
  • You can make bond order single, double, or triple by using the bond pull-down menu from the structure editor. This pull-down menu will also allow you to choose specific stereochemistry for a bond.
    • If you do not care about the stereochemistry or geometry of a bond, simply draw a plain single or double bond.

 

 

 

 

 

 

 

  • In coordination compounds, you should draw a single bond from all coordinating centers to the metal center.
    • Do not use the coordination bond; it does not work in new Reaxys!
  • Bonds can be: Single or Double Single or Aromatic Double or Aromatic Any
  • To change bond attributes after you’ve already drawn the bond right-click on the bond choose the Bond properties option, select Type, and choose the appropriate type of bond from resulting menu.

Topography

How to configure atoms in your molecule;

  • Two possible configurations Ring and Chain
  • In a substructure search in Reaxys, the database searches for either topology by default. 
  • You can force the database to search for one or the other on individual bonds.  
  • Right-click and select drop down menu to choose the bond's Topology

*By default, everything that looks like a ring will be in a ring, and everything that looks like a chain will be undefined