The goal of our research project is to develop a versatile chemical database engine based on MySQL, servlets and JDBC. In order to test those technologies we made a molecular formula calculator.

It calculates the molecular formula, molecular mass, exact mass, elemental analysis and plots the isotopic distribution graph. Just enter a formula in the box, click the button and see the results!

You can enter atoms, isotopes as well as groups. The goal is to store everything in a MySQL databaseand allow the users add their own groups (not implemented yet).

Some examples of syntax :

CH3CH2Cl
C1000H1000
Ru2(CO)8
RuClH(CO)(PPh3)3
PhSiMe3
Ph(CO)C(CH3)3
HGlyGluTyrOH - note that aminoacids are treated as biradicals!
HCysTyrIleGlnAsnCysProLeuGlyNH2
HCysp(Trt)Tyrp(Tbu)IleGlnp(Trt)Asnp(Trt)ProLeuGlyNH2
CDCl3
[13C]Cl4
C5(PhBu(EtCHBr)2)3
PhNH2.HCl
NH3.BF3
CuSO4.5H2O
CaSO4.1/2H2O
CaSO4.nH2O
RuCl3.XH2O
{Ph,Me}Me - ie. 0.5PhMe+0.5MeMe

Click here to see the full version of Chemcalc Servlet, version 7.2.

This program is the result of a collaboration between the Faculty of Chemistry
of the Silesian University of Technology (Poland) and the University of Lausanne
(Switzerland). http://www.cheminfo.org/chemcalc/style.css has been presented on 5th International Electronic
Conference on Synthetic Organic Chemistry.

Written by: Michal Krompiec in collaboration with Dr Luc Patiny.C