Geometry & MOs

Info

ID:	41120
PubChem CID:	8145289
Reduced:	N2O4C17H18 (1)
Stoich.:	A2B4C17D18 (1)
Weight, g/mol:	370.213067
ΔH_f, kcal/mol:	-94.26
Dipole, Da:	6.64
IP(EA), eV:	-9.11(-0.26)
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,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]([C@H](C1=CC=C(C=C1)OC)C(C#N)C#N)C(=O)C

DOS

IR

Vibrations