Geometry & MOs

Info

ID:	167337
PubChem CID:	74811212
Reduced:	N3O3C24H34 (1)
Stoich.:	A3B3C24D34 (1)
Weight, g/mol:	449.222252
ΔH_f, kcal/mol:	-53.26
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782807
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[4-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]morpholin-4-ium-3-yl]acetate

Drug info:

PubChemData

Smile

C[NH+](CCC1=CC(=C(C=C1)OC)OC)C2CCCN(C2)C(=O)CCC3=CC=NC=C3

DOS

IR

Vibrations