Geometry & MOs

Info

ID:	85439
PubChem CID:	49875128
Reduced:	N3O3H8C9 (1)
Stoich.:	A3B3C8D9 (1)
Weight, g/mol:	492.962762
ΔH_f, kcal/mol:	-27.6
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761957
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-[[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-hydroxymethylidene]-6-chloro-2-methyl-1,1-dioxothieno[2,3-e]thiazin-4-one

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1C(=O)N[N+]#N

DOS

IR

Vibrations