Geometry & MOs

Info

ID:	41484
PubChem CID:	8145954
Reduced:	N3O4C21H29 (1)
Stoich.:	A3B4C21D29 (1)
Weight, g/mol:	385.200156
ΔH_f, kcal/mol:	-125.88
Dipole, Da:	5.09
IP(EA), eV:	-8.52(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations