Geometry & MOs

Info

ID:	40946
PubChem CID:	8145000
Reduced:	N3O4C21H36 (1)
Stoich.:	A3B4C21D36 (1)
Weight, g/mol:	408.169009
ΔH_f, kcal/mol:	-199.92
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757615
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[(4S)-4-(3-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=O)C3(CCC(CC3)C(C)(C)C)NC2=O

DOS

IR

Vibrations