Geometry & MOs

Info

ID:	136584
PubChem CID:	52068383
Reduced:	N3O4C25H32 (1)
Stoich.:	A3B4C25D32 (1)
Weight, g/mol:	452.218546
ΔH_f, kcal/mol:	-54.81
Dipole, Da:	2.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.191011
Charge, e:	1

Chem-info

IUPAC name:

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazole

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=C(C(=C2)OC)OC)OC)C[NH+]3CCN(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations