Geometry & MOs

Info

ID:	167202
PubChem CID:	74793223
Reduced:	OSN6C24H31 (1)
Stoich.:	ABC6D24E31 (1)
Weight, g/mol:	441.15811
ΔH_f, kcal/mol:	109.82
Dipole, Da:	6.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753529
Charge, e:	1

Chem-info

IUPAC name:

2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4-[(3-phenylmethoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazole

Drug info:

PubChemData

Smile

CC[NH+](CC)C1CCN(C1)C(=O)C2=C(N(N=C2)C3=NC=C(C(=N3)C4=CC=CS4)C)C5CC5

DOS

IR

Vibrations