XDrawChem documentation - Tools menu

Tools menu

Clean up molecule: Automatically place atoms in a molecule.

Auto layout (Ctrl+L): Automatically place molecules, arrows, and some labels in a reaction scheme.

Create custom ring: Save a molecule to the custom ring folder. This molecule will appear in the ring menu when the program is restarted.
Note: Custom rings are saved in your home directory in a subdirectory called ".xdrawchem".

Molecule information... Displays molecular weight, formula, and elemental analysis for a selected molecule. Molecular weight and formula may be pasted to the drawing from this dialog by checking the boxes in the dialog.
Note: You may also find this information by Ctrl+Left-Clicking on a molecule while in select mode.

Predict 1H NMR, Predict 13C NMR, Predict IR: the spectrum and peak list for the selected molecule will be computed and displayed in a separate window.

Predict pKa: a dialog will appear with a list of predicted pKa values.

Predict octanol-water partition (Kow): the predicted partition coefficient will be displayed in a dialog.

Group submenu: select reactants and products using the Group menu to use these tools.

Group > Calculate gas-phase enthalpy change: calculate enthalpy of reaction based on total bond energies.

Group > Compare 1H or 13C NMR: compare spectra to help identify peaks which change.

Group > Reverse reactions: A rudimentary retrosynthesis function. Predict what reactions might lead to the selected molecle. List reactions and highlight affected bonds. Note: Undo (Ctrl+Z) will un-highlight bonds.

Input SMILES: A dialog box will appear in whcih you can type or paste a SMILES string.

Output SMILES: The SMILES string representing the selected molecule will be displayed.

Build 3D model of molecule: Internet connection required. Returns a 3-D model of the selected structure via Web CGI script.

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