Geometry & MOs

Info

ID:	36963
PubChem CID:	8015404
Reduced:	N2O5C20H20 (1)
Stoich.:	A2B5C20D20 (1)
Weight, g/mol:	396.104571
ΔH_f, kcal/mol:	-79.5
Dipole, Da:	3.13
IP(EA), eV:	-9.3(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

COC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations