Geometry & MOs

Info

ID:	166915
PubChem CID:	74754230
Reduced:	FN4O5C22H30 (1)
Stoich.:	AB4C5D22E30 (1)
Weight, g/mol:	457.170965
ΔH_f, kcal/mol:	-185.26
Dipole, Da:	5.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.996869
Charge, e:	1

Chem-info

IUPAC name:

N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide

Drug info:

PubChemData

Smile

COC(CNC(=O)C(=O)NCC(C1=CC=CO1)[NH+]2CCN(CC2)C3=CC=C(C=C3)F)OC

DOS

IR

Vibrations