[Zinc-fans] change in molecular weight

[Martin Stoermer]

Hi Ajay,

the molecular weights differ by 1 and 2 amu. What you are seeing is  
the neutral, the two different singly protonated, and the doubly  
protonated species:

You can see this all from the search tool in ZINC. (see output below)

Aurora Feinchemie: kzi-065225
Specs: AK-968/40306602
ref: mol2, SDF, SMILES, flexibase
4.38,-0.42,-17.88,2,8,0, 474.59, 9
lo: mol2, SDF, SMILES, flexibase
4.38,0.35,-49.66,3,8,1, 475.598, 9
lo: mol2, SDF, SMILES, flexibase
4.38,-0.44,-39.96,3,8,1, 475.598, 9
lo: mol2, SDF, SMILES, flexibase
4.38,0.34,-116.98,4,8,2, 476.606, 9

The "ref" refers to the neutral, reference compound, and "lo", to the  
three representations of the molecule in the low pH set.

cheers,
Martin


On 28/08/2008, at 5:03 PM, ajay babu wrote:

> Dear zinc fans,
>
> I came across a zinc compound ZINC00695241 that has four molecules  
> with different molecular weights.
> My doubt is how come a single molecule (no observable difference  
> when checked in a 3D visualizer) represented four times with  
> different molecular weights ?
>
> Thanks in advance.
>
> Sincerely
> Ajay Babu
>
>

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