Geometry & MOs

Info

ID:	193906
PubChem CID:	78454191
Reduced:	O3N4C19H20 (1)
Stoich.:	A3B4C19D20 (1)
Weight, g/mol:	233.095989
ΔH_f, kcal/mol:	-77.56
Dipole, Da:	4.46
IP(EA), eV:	-8.73(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-(2-methylsulfanylacetyl)piperazin-1-ium-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N1CC2CC(C1)C3=CC=C(C(=O)N3C2)NC(=O)C4=CC=NC=C4

DOS

IR

Vibrations