Geometry & MOs

Info

ID:	176127
PubChem CID:	75999461
Reduced:	SF3O4N6H19C22 (1)
Stoich.:	AB3C4D6E19F22 (1)
Weight, g/mol:	490.166134
ΔH_f, kcal/mol:	-103.83
Dipole, Da:	12.16
IP(EA), eV:	-9.14(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=NC3=C[N+](=NO3)N4CCOCC4)[O-]

DOS

IR

Vibrations