Geometry & MOs

Info

ID:	174298
PubChem CID:	75748788
Reduced:	ClSN2O3C22H26 (1)
Stoich.:	ABC2D3E22F26 (1)
Weight, g/mol:	459.195368
ΔH_f, kcal/mol:	-75.65
Dipole, Da:	1.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755458
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-ium-3-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C3CS(=O)(=O)CC3[NH+](CC2=O)CCC4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations