Geometry & MOs

Info

ID:	39652
PubChem CID:	8141751
Reduced:	ClN4O4C17H24 (1)
Stoich.:	AB4C4D17E24 (1)
Weight, g/mol:	382.140783
ΔH_f, kcal/mol:	-72.36
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754546
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations