Geometry & MOs

Info

ID:	231682
PubChem CID:	87574441
Reduced:	NSF3O3C13H20 (1)
Stoich.:	ABC3D3E13F20 (1)
Weight, g/mol:	491.061255
ΔH_f, kcal/mol:	-301.8
Dipole, Da:	5.5
IP(EA), eV:	-9.57(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-(1,3-benzothiazol-6-yl)-3-[4-methyl-5-(trifluoromethyl)pyridin-3-yl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

C1CC(C(C1)(CCCCCN)C(=O)OC(=O)C(F)(F)F)S

DOS

IR

Vibrations