Differences

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--- chemaxoncalclogp [2012/10/11 23:02] – created rkiss
+++ chemaxoncalclogp [2012/10/15 09:11] (current) – rkiss
@@ Line 1: / Line 1: @@
 ====== ChemAxon logP calculator ======
+{{:propcalc_logp.png?800|}}
 Calculates logarithm of the octanol/water partition coefficient
-Options
+==== Options ====
-Method
-Weights of the three, built-in calculation methods: VG (ref:Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K. J. Chem. Inf. Comput. Sci., 1989, 29, 163-172), KLOP (ref: Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M. J. Chem. Inf. Comput. Sci., 1994, 34, 752), PHYS (ref:PHYSPROP© database)
-Cl- concentration
+== 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<sup>-</sup> concentration**
 range: 0 - 0.25 M, default: 0.1 M
-Na+ + K+ concentration
+**Na<sup>+</sup> + K<sup>+</sup> concentration**
 range: 0 - 0.25 M, default: 0.1 M
-pH
+== pH ==
 Calculates logarithm of the partition coefficient of the major microspecies (not neutral form) at the given pH (blank: input protonation state)
-Tautomerization
+== Tautomerization ==
 Consider tautomerization and resonance