Geometry & MOs

Info

ID:	174941
PubChem CID:	75836606
Reduced:	N2O4C23H31 (1)
Stoich.:	A2B4C23D31 (1)
Weight, g/mol:	303.243639
ΔH_f, kcal/mol:	-107.4
Dipole, Da:	2.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756486
Charge, e:	1

Chem-info

IUPAC name:

2-(1-adamantyl)-1-(1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl)ethanone

Drug info:

PubChemData

Smile

CN(CC1=CC=C(C=C1)OCC(C[NH+]2CCC3=CC=CC=C3C2)O)CC(=O)OC

DOS

IR

Vibrations