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chemaxoncalclogp [2012/10/12 01:02]
rkiss
chemaxoncalclogp [2012/10/15 11:11] (current)
rkiss
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 ====== ChemAxon logP calculator ====== ====== ChemAxon logP calculator ======
 +
 +{{:​propcalc_logp.png?​800|}}
  
 Calculates logarithm of the octanol/​water partition coefficient Calculates logarithm of the octanol/​water partition coefficient
  
-===== Options ​=====+==== Options ====
  
  
-Method +== 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)+ 
 +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**
  
-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>+</​sup> ​+ K<sup>+</​sup> ​concentration** 
 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.1349996564.txt.gz · Last modified: 2012/10/12 01:02 by rkiss