Furthermore, we investigated the relaxation process of keto tautomer
in the irradiated film, by monitoring the changes of absorbance specific to the enol-imine isomer (342 nm).
THEORETICAL STUDY OF TWO TAUTOMERS OF LOSARTAN IN GAS PHASE AND AQUEOUS SOLUTION.
ion does not exist for DiMMA can be explained by the fact that the a carbon in the DiMMA molecule does not have an active hydrogen that would allow tautomer
It is available as freeware, with tools for tautomer
prediction, 2-D structure cleaning, 3-D optimization and viewing, drawing of polymers, organometallics and Markush structures.
Pipeline tools for tautomer
and ionization state enumeration of small molecules.
The range of Calculator Plugins, currently including logP, logD, pKa, hydrogen bond donor/acceptor, polar surface area and partial charge is extended with the inclusion of calculations like tautomer
generation and resonance forms.
39] hydroxy group with the lactone function, producing another ring tautomer
very similar to the one described for iso-FK-506 [18, 19] and decreasing the binding affinity of this rapamycin metabolite for its pharmacological receptor FKBP-12.
New tools in this application release include a capability for searching chemical structures by a range of parameters, including exact match, isomer, tautomer
, parent, R-group and flexmatch.
In addition, great scientific progress has been captured in the Chemistry Collection of the new release, including LogD and pKa calculators, tautomer
manipulation, and additional reaction enumeration capabilities.