Geometry & MOs

Info

ID:	174306
PubChem CID:	75748796
Reduced:	SN2O3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	399.174239
ΔH_f, kcal/mol:	-62.88
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.864490
Charge, e:	1

Chem-info

IUPAC name:

4-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methyl]-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=C4)C

DOS

IR

Vibrations