Geometry & MOs

Info

ID:	174304
PubChem CID:	75748794
Reduced:	SN2O3C18H27 (1)
Stoich.:	AB2C3D18E27 (1)
Weight, g/mol:	363.174239
ΔH_f, kcal/mol:	-106.14
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755000
Charge, e:	1

Chem-info

IUPAC name:

1-cyclopentyl-4-(3,5-dimethylphenyl)-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)CC(C)C)C

DOS

IR

Vibrations