Geometry & MOs

Info

ID:	41189
PubChem CID:	8145422
Reduced:	N3O3C21H23 (1)
Stoich.:	A3B3C21D23 (1)
Weight, g/mol:	410.209124
ΔH_f, kcal/mol:	-51.77
Dipole, Da:	8.08
IP(EA), eV:	-8.5(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

diethyl 2-acetamido-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]propanedioate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@@H]2CCCN2CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations