Geometry & MOs

Info

ID:	39693
PubChem CID:	8141930
Reduced:	BrO2N3C16H23 (1)
Stoich.:	AB2C3D16E23 (1)
Weight, g/mol:	369.132958
ΔH_f, kcal/mol:	-51.62
Dipole, Da:	2.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754824
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations