Geometry & MOs

Info

ID:	174222
PubChem CID:	75743234
Reduced:	O4N6C24H31 (1)
Stoich.:	A4B6C24D31 (1)
Weight, g/mol:	366.138458
ΔH_f, kcal/mol:	6.6
Dipole, Da:	7.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782531
Charge, e:	1

Chem-info

IUPAC name:

N-(4-chloro-2-fluorophenyl)-2-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(C2=C(C=CC(=C2)OC)OC)C3=NN=NN3CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations