pKa calculation for L-ascorbic acid?

User d3257d3f05

06-01-2014 07:33:17


I've just installed the Marvin Sketch 6.1.4 and I am using it to calculate pKa of L-ascorbic acid. I draw the structure (see in ascorbic acid input.mrv), but when I calculated pKa, there is one H missing at the OK next to the ketone group (see in ascorbic acid.mrv). I'm wondering if this is a bug and is there anyway to fix this.



User 851ac690a0

07-01-2014 16:57:24



Yes, this is a bug. The major tautomer form generation is missed. 

I fix it asap.


Thanks for reporting this bug.


User d3257d3f05

08-01-2014 22:51:44

Thanks, Jozsi.