Geometry & MOs

Info

ID:	347698
PubChem CID:	127272578
Reduced:	ClN3O3C20H24 (1)
Stoich.:	AB3C3D20E24 (1)
Weight, g/mol:	357.208613
ΔH_f, kcal/mol:	-59.43
Dipole, Da:	3.69
IP(EA), eV:	-8.82(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=NO2)C(=O)NCC(C3=CC(=CC=C3)Cl)N4CCOCC4

DOS

IR

Vibrations