chemaxoncalclogp
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chemaxoncalclogp [2012/10/11 23:02] – rkiss | chemaxoncalclogp [2012/10/15 09:11] (current) – rkiss | ||
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====== ChemAxon logP calculator ====== | ====== ChemAxon logP calculator ====== | ||
+ | |||
+ | {{: | ||
Calculates logarithm of the octanol/ | Calculates logarithm of the octanol/ | ||
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- | Method | + | == Method |
- | Weights of the three, built-in calculation methods: VG (ref:Viswanadhan, | + | |
+ | Weights of the three, built-in calculation methods: | ||
+ | * VG (Viswanadhan, | ||
+ | * KLOP (Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M. J. Chem. Inf. Comput. Sci., 1994, 34, 752) | ||
+ | * PHYS (PHYSPROP© database) | ||
+ | |||
+ | **Cl< | ||
- | Cl- concentration | ||
range: 0 - 0.25 M, default: 0.1 M | range: 0 - 0.25 M, default: 0.1 M | ||
- | Na+ + K+ concentration | + | **Na<sup>+</ |
range: 0 - 0.25 M, default: 0.1 M | 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) | 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 | Consider tautomerization and resonance |
chemaxoncalclogp.txt · Last modified: 2012/10/15 09:11 by rkiss