User 6de1dc6081

26-06-2012 17:25:55

I need to find teh hydrodynamic and/or the Stokes radius of histamine, aspirin and cefazolin. I don't have a good understanding on how can I use the information given in the geometry window to calculate it. The ? buttom explains about the radius in the surface are is given. Can I jus use the area and find the radius of that circle? Also, there are a green and a yellow circles, which one should I use. Can I have more explanation on the values and how can I use them in my case?

Thank you.

ChemAxon afdac7b783

29-06-2012 07:42:16

I'm afraid that your enquiry is not related to our Geometry calcuations thus we cannot help you.

The radius (minimal or maximal projection) has no connection to the Stokes radius, as our radii are purely computed from the molecular geometry of the lower energy conformer. The radii are computed in 2D for the projections which show maximal or minimal projection area.

Best Regards,

Viktoria

User 6de1dc6081

29-06-2012 22:45:40

Thank you,

Can I calculate the radius of the given molecule using the polar area? I just need the hydrodynamic radius of a molecule, do you have any input on that? I cannot find any paper with that information. My molecules are histamine, aspirin and cefazolin.

ChemAxon e08c317633

03-07-2012 13:28:09

No, radius is calculated for the whole molecule.

Zsolt