Geometry & MOs

Info

ID:	166876
PubChem CID:	74747706
Reduced:	ON6C19H25 (1)
Stoich.:	AB6C19D25 (1)
Weight, g/mol:	479.245844
ΔH_f, kcal/mol:	30.63
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.963574
Charge, e:	1

Chem-info

IUPAC name:

N-(3-fluorophenyl)-2-[4-[1-(3-phenylprop-2-enoyl)piperidine-4-carbonyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=CC=N2)C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

DOS

IR

Vibrations