Geometry & MOs

Info

ID:	39692
PubChem CID:	8141929
Reduced:	ClN4O4C16H21 (1)
Stoich.:	AB4C4D16E21 (1)
Weight, g/mol:	368.09736
ΔH_f, kcal/mol:	-84.53
Dipole, Da:	7.78
IP(EA), eV:	-9.3(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(4-bromobenzoyl)piperazin-1-ium-1-yl]-N-propan-2-ylacetamide

Drug info:

PubChemData

Smile

CC(C)NC(=O)CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations