Geometry & MOs

Info

ID:	175991
PubChem CID:	75978908
Reduced:	O2N6C27H35 (1)
Stoich.:	A2B6C27D35 (1)
Weight, g/mol:	401.05345
ΔH_f, kcal/mol:	10.98
Dipole, Da:	1.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.093421
Charge, e:	1

Chem-info

IUPAC name:

2-bromo-N-(1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-yl)benzamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1CC[NH+](CC1)CC2=CC=CC=C2)N3CCN(CC3)C(=O)C4=NNC5=CC=CC=C54

DOS

IR

Vibrations