Geometry & MOs

Info

ID:	39646
PubChem CID:	8141741
Reduced:	BrN3O3C18H27 (1)
Stoich.:	AB3C3D18E27 (1)
Weight, g/mol:	411.11575
ΔH_f, kcal/mol:	-96.63
Dipole, Da:	3.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754930
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)COC2=CC(=CC=C2)Br

DOS

IR

Vibrations