pKa and logP for caffeine

User 5508363905

29-03-2006 22:51:08

The predicted pKa and logP values for caffeine differ quite a bit from literature values.

pKa = 1.5 (marvin) vs 10.4 (SRC)

logP = -0.79 (marvin) vs -0.07 (SRC)

Any ideas?

User 851ac690a0

30-03-2006 22:22:23

Dear Carl,

I think the large value (10...) is not pKa. It must be pKb.

I have obtained -0.54 for the logP with the new version.(will be released soon)