Geometry & MOs

Info

ID:	132550
PubChem CID:	51377874
Reduced:	O4N8C21H23 (1)
Stoich.:	A4B8C21D23 (1)
Weight, g/mol:	547.967521
ΔH_f, kcal/mol:	54.64
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.067553
Charge, e:	-1

Chem-info

IUPAC name:

ethoxy-[3-(2-methoxyphenyl)-2-methylsulfanyl-5-(2,4,5-trichlorophenyl)sulfonyliminoimidazol-4-ylidene]methanolate

Drug info:

PubChemData

Smile

COC1=C(C=CC=C1[N+](=O)[O-])/C=[NH+]\NC2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCOCC4

DOS

IR

Vibrations