Geometry & MOs

Info

ID:	174299
PubChem CID:	75748789
Reduced:	SN2O5C24H31 (1)
Stoich.:	AB2C5D24E31 (1)
Weight, g/mol:	391.205539
ΔH_f, kcal/mol:	-149.67
Dipole, Da:	3.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773810
Charge, e:	1

Chem-info

IUPAC name:

1-cycloheptyl-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=C(C=CC(=C4)OC)OC)C

DOS

IR

Vibrations