Geometry & MOs

Info

ID:	138424
PubChem CID:	52365181
Reduced:	ClO2N3C19H23 (1)
Stoich.:	AB2C3D19E23 (1)
Weight, g/mol:	378.218152
ΔH_f, kcal/mol:	-14.96
Dipole, Da:	17.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.954289
Charge, e:	1

Chem-info

IUPAC name:

2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=N3

DOS

IR

Vibrations