Geometry & MOs

Info

ID:	174289
PubChem CID:	75748779
Reduced:	FSN2O3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	405.103966
ΔH_f, kcal/mol:	-100.08
Dipole, Da:	3.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.926360
Charge, e:	1

Chem-info

IUPAC name:

1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-ium-3-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C3CS(=O)(=O)CC3[NH+](CC2=O)CC4=CC=CC=C4F

DOS

IR

Vibrations