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QCMP129. CHEMICALC-2: Combined Handling of Estimation
Methods Intended for Completely Automated Log p
Calculations
by Takahiro Suzuki, Department of Chemical Engineering, Tokyo Institute of Technology, O-okayama, Meguro-ku, Tokyo 152, Japan Ported to the PC by Stephen B. Bowlus, Sandoz Agro, Inc., Palo Alto, California 94304 This system is limited to working with molecules which contain C, H, N, O, S and all Halogens. By working with a group additivity method, it can calculate the following:
1. The octanol-water partition coefficient NOTE: The results of this program may deviate from those of the original program in situations in which a given carbon is substituted by four carbons which are themselves tetrasubstituted. Lines of Code: 6770 FORTRAN 77 (Microsoft) |