Geometry & MOs

Info

ID:	39645
PubChem CID:	8141740
Reduced:	N3O4C21H31 (1)
Stoich.:	A3B4C21D31 (1)
Weight, g/mol:	412.12358
ΔH_f, kcal/mol:	-149.15
Dipole, Da:	4.49
IP(EA), eV:	-8.48(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[2-(3-bromophenoxy)acetyl]piperazin-1-ium-1-yl]-N-tert-butylacetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)CN1CCN(CC1)C(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations