Geometry & MOs

Info

ID:	41117
PubChem CID:	8145281
Reduced:	N3O3C21H29 (1)
Stoich.:	A3B3C21D29 (1)
Weight, g/mol:	372.228717
ΔH_f, kcal/mol:	-109.53
Dipole, Da:	1.96
IP(EA), eV:	-8.01(0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3aS,7aR)-2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O

DOS

IR

Vibrations