Geometry & MOs

Info

ID:	176113
PubChem CID:	75998481
Reduced:	SO4N5H18C25 (1)
Stoich.:	AB4C5D18E25 (1)
Weight, g/mol:	484.10795
ΔH_f, kcal/mol:	54.44
Dipole, Da:	2.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909042
Charge, e:	1

Chem-info

IUPAC name:

4-[2-[5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=O)C(=CC3=CN=CC=C3)N=C2SCC(=O)C4=[N+](NOC4=O)C5=CC=CC=C5

DOS

IR

Vibrations