Geometry & MOs

Info

ID:	41118
PubChem CID:	8145282
Reduced:	NOC7H10 (3)
Stoich.:	ABC7D10 (3)
Weight, g/mol:	371.220892
ΔH_f, kcal/mol:	-85.55
Dipole, Da:	1.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757777
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O

DOS

IR

Vibrations