Geometry & MOs

Info

ID:	193719
PubChem CID:	78429259
Reduced:	FON3C17H21 (1)
Stoich.:	ABC3D17E21 (1)
Weight, g/mol:	406.158923
ΔH_f, kcal/mol:	-32.73
Dipole, Da:	1.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918560
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CCC(=O)N1C(C2C(=N1)C3CC[NH+]2CC3)C4=CC(=CC=C4)F

DOS

IR

Vibrations