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.
Calculate empirical formula, calculate molecular weight, empirical analysis: these menu items perform the selected calculation on a molecule. Molecular weight and formula will be displayed on the status line when the pointer passes over a molecule.
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.
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.
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.
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