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chemaxoncalclogd [2012/10/12 01:04]
rkiss created
chemaxoncalclogd [2012/10/15 11:12]
rkiss
Line 1: Line 1:
 ====== ChemAxon logD calculator ====== ====== ChemAxon logD calculator ======
 +
 +{{:​logd.png?​800|}}
  
 Logarithm of the octanol/​water distribution coefficient Logarithm of the octanol/​water distribution coefficient
Line 6: Line 8:
  
  
-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 range: 0 - 0.25 M
  
-Na+ + K+ concentration+**Na<sup>+</​sup> ​+ K<sup>+</​sup> ​concentration** 
 range: 0 - 0.25 M range: 0 - 0.25 M
  
-pH+== pH == 
 Calculates logD at the given pH Calculates logD at the given pH
  
-Tautomerization+== Tautomerization ​== 
 Consider tautomerization and resonance Consider tautomerization and resonance
chemaxoncalclogd.txt · Last modified: 2012/10/15 11:12 by rkiss