Geometry & MOs

Info

ID:	167352
PubChem CID:	74813390
Reduced:	SO2N5H24C26 (1)
Stoich.:	AB2C5D24E26 (1)
Weight, g/mol:	442.132434
ΔH_f, kcal/mol:	37.46
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.940340
Charge, e:	1

Chem-info

IUPAC name:

3-(1,1-dioxothiolan-3-yl)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3,4-dihydro-2H-furo[3,2-g][1,3]benzoxazin-3-ium-6-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C4N=C(NN4C(=O)[N+](=C3S2)CC(=O)NCC5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations