Geometry & MOs

Info

ID:	174291
PubChem CID:	75748781
Reduced:	ClSN2O3C21H24 (1)
Stoich.:	ABC2D3E21F24 (1)
Weight, g/mol:	377.189889
ΔH_f, kcal/mol:	-67.46
Dipole, Da:	2.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755365
Charge, e:	1

Chem-info

IUPAC name:

1-cycloheptyl-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)CCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations