Geometry & MOs

Info

ID:	127081
PubChem CID:	50990349
Reduced:	N3O4C7H8 (1)
Stoich.:	A3B4C7D8 (1)
Weight, g/mol:	278.072513
ΔH_f, kcal/mol:	-95.48
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759239
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-[(2-methoxyphenyl)methylidene]-4a,5,6,7-tetrahydroimidazo[1,2-b][1,4,2]oxathiazin-2-one

Drug info:

PubChemData

Smile

CC(=O)/C(=C(\N1CCOC1=O)/O)/[N+]#N

DOS

IR

Vibrations