Please fill the form

Please enter your e-mail adress:
Please enter a SMILES string or press Molecule Editor:
Please choose a property to be calculated:
Molecular Properties	All available molecular properties will be calculated
Bond Properties	Bond dissociation energy (BDE) Total bond dissociation energy Mean of effective atom polarizability Difference in pi-charge Difference in sigma-charge Difference in total charge Difference in pi-electronegativity Difference in sigma-electronegativity Sum of sigma-charges shifted across a bond in all iterations Resonance stabilization of a positive charge Resonance stabilization of a negative charge Resonance stabilization Delocalization stabilization of a positive charge Delocalization stabilization of a negative charge Delocalization stabilization Bond hashgroup
Atomic Properties	Sigma-charge (PEOE) Pi-charge Total charge Pi-electronegativity Sigma-electronegativity Lone pair electronegativity Effective atom polarizability Atom hashgroup
All Properties

How to use this service?

• Please give us your correct e-mail adress.
• Enter a structure as SMILES string directly in the according field, or
• press the Molecule Editor button to start a JAVA molecular editor (courtesy of Dr. Peter Ertl, Novartis Crop Protection AG, Basel, Switzerland)
• Choose the property you wish to calculate:
• • Molecule properties - all molecular properties will be calculated.
  • Bond properties - select the exact property you are interested in.
  • Atom properties - select the exact property you are interested in.
  • All properties - all atom, bond and molecular properties will be calculatedyou and the result will be available as downloadable CTX file.
• Press "Submit" - the results will be displayed in a new browser window.

For detailed description of the available properties you may read the manual in either HTML or PDF format.