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chemaxoncalclogd

ChemAxon logD calculator

Logarithm of the octanol/water distribution 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

Na+ + K+ concentration

range: 0 - 0.25 M

pH

Calculates logD at the given pH

Tautomerization

Consider tautomerization and resonance

chemaxoncalclogd.txt · Last modified: 2012/10/15 11:12 by rkiss