Geometry & MOs

Info

ID:	166346
PubChem CID:	74674203
Reduced:	N3O3C21H26 (1)
Stoich.:	A3B3C21D26 (1)
Weight, g/mol:	451.190283
ΔH_f, kcal/mol:	-50.73
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.988384
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-ium-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C2=CC=CO2)C(=O)NC3CC[NH+](C3)CC4=CC=CC=C4

DOS

IR

Vibrations