Geometry & MOs

Info

ID:	174290
PubChem CID:	75748780
Reduced:	ClSN2O3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	419.119617
ΔH_f, kcal/mol:	-63.61
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928970
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(4-chlorophenyl)ethyl]-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=C4Cl

DOS

IR

Vibrations