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Posted
Hi everybody,



I'm making some computer simulations using DINACICLIB molecule, a kinase inhibitor.


It's the Oxygen deprotonated at pH 7.5? I think yes. What do you think about it?


Maybe will be a stupid question :embarass: but I must to be sure to use the correct protonation state.

Thanks to all!!!


Posted

I mean the N-oxide.

It will be as written. I realised I made a typo in my last post. I meant to just say that both would exist as shown on the wiki article. The N oxide will be deprotonated and the alcohol will remain protonated.

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