Geometry & MOs

Info

ID:	166793
PubChem CID:	74734707
Reduced:	N3O3C21H28 (1)
Stoich.:	A3B3C21D28 (1)
Weight, g/mol:	396.174573
ΔH_f, kcal/mol:	-14.14
Dipole, Da:	19.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.129897
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-1-ium-4-yl]-N-(thiophen-2-ylmethyl)acetamide

Drug info:

PubChemData

Smile

C1C[NH2+]CC(C1CC(=O)N2CCOCC2)CC3=NOC(=C3)C4=CC=CC=C4

DOS

IR

Vibrations