Geometry & MOs

Info

ID:	193909
PubChem CID:	78455147
Reduced:	O3N4C22H31 (1)
Stoich.:	A3B4C22D31 (1)
Weight, g/mol:	342.218152
ΔH_f, kcal/mol:	-73.1
Dipole, Da:	2.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.994328
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-2-methylpropanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations