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chemaxoncalclogp

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ChemAxon logP calculator

Calculates logarithm of the octanol/water partition coefficient

Options

Method

Weights of the three, built-in calculation methods: VG (Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K. J. Chem. Inf. Comput. Sci., 1989, 29, 163-172), KLOP (Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M. J. Chem. Inf. Comput. Sci., 1994, 34, 752), PHYS (PHYSPROP© database).

Cl- concentration

range: 0 - 0.25 M, default: 0.1 M

Na+ + K+ concentration

range: 0 - 0.25 M, default: 0.1 M

pH

Calculates logarithm of the partition coefficient of the major microspecies (not neutral form) at the given pH (blank: input protonation state)

Tautomerization

Consider tautomerization and resonance

References

chemaxoncalclogp.1350292223.txt.gz · Last modified: 2012/10/15 11:10 by rkiss