Geometry & MOs

Info

ID:	164535
PubChem CID:	74414387
Reduced:	O3N4C23H35 (1)
Stoich.:	A3B4C23D35 (1)
Weight, g/mol:	376.125036
ΔH_f, kcal/mol:	-97.26
Dipole, Da:	8.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753472
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-3-yl]-2-pyridin-2-ylsulfanylacetamide

Drug info:

PubChemData

Smile

C1CCN(C1)C2=CC=CC(=C2)CNC(=O)C3CCC(=O)N(C3)CC[NH+]4CCOCC4

DOS

IR

Vibrations