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The structural formula of an organic compound, in principle, contains coded within it all of the information which predetermines the chemical, biological, and physical properties of that compound. The molecular formula defines precisely all of the molecular properties and features, including, for example, the compound's rate of oxidation, the equilibrium constant and rate of absorption on any defined surface, the degree to which it will inhibit rust formation in sea water under any defined set of conditions, and so on. If we could only read the code, such properties could be elucidated simply from a knowledge of the molecular formula.There are two main alternative approaches to Edisonian random testing to find compounds with superior properties. One consists of theoretical calculations using quantum and statistical QSPR THE CORRELATION A N D QUANTITATIVE PREDICTION-A R KATRITZKY ET AL 28 1 10 References

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For Abstract see ChemInform Abstract in Full Text.

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No abstract

For Abstract see ChemInform Abstract in Full Text.