Geometry & MOs

Info

ID:	165874
PubChem CID:	74608412
Reduced:	ON5C25H33 (1)
Stoich.:	AB5C25D33 (1)
Weight, g/mol:	409.241508
ΔH_f, kcal/mol:	70.63
Dipole, Da:	8.21
IP(EA), eV:	-5.07(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-N-(3,4-difluorophenyl)propanamide

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=O)C(C2=CC=CC=C2)[NH+]3CCN(CC3)CC4=C[N+]5=CC=CC=C5N4

DOS

IR

Vibrations