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Topic: IUPAC or SMILES to emperic formula  (Read 2099 times)

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Offline Seanlet

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IUPAC or SMILES to emperic formula
« on: February 20, 2013, 10:28:46 AM »
Hi,
   I've been asked to produce the empiric formula for several hundred chemicals some with several hundred atoms in them. ChemOffice doesn't seem to do it. Can anyone recommend a site, plugin or software that performs this simple (but right now vital) conversion from IUPAC or SMILES to empiric formula.

I would be so grateful for a fast response
Seanlet

Offline discodermolide

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Re: IUPAC or SMILES to emperic formula
« Reply #1 on: February 20, 2013, 11:34:42 AM »
Does ChemDraw have a limit for such things?
You could always try http://www.chemspider.com/inchi-resolver/Generator.aspx
given a name or smiles it will generate an empirical formula as well as the InChi and InChiKey for the compound. But it must be named correctly or, strangely, it won't work.
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