Geometry & MOs

Info

ID:	133991
PubChem CID:	51623370
Reduced:	N4C20H25 (1)
Stoich.:	A4B20C25 (1)
Weight, g/mol:	356.213816
ΔH_f, kcal/mol:	101.08
Dipole, Da:	5.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.094043
Charge, e:	1

Chem-info

IUPAC name:

(2S)-N-(2-fluorophenyl)-2-[4-(2-phenylethyl)piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CN(C)CC[NH+](CC1=CC=NC=C1)CC2=CC3=C(C=C2)N=CC=C3

DOS

IR

Vibrations