Geometry & MOs

Info

ID:	41116
PubChem CID:	8145279
Reduced:	SO2N3C23H23 (1)
Stoich.:	AB2C3D23E23 (1)
Weight, g/mol:	371.220892
ΔH_f, kcal/mol:	1.45
Dipole, Da:	5.44
IP(EA), eV:	-8.64(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)CN(C)CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations