Geometry & MOs

Info

ID:	195084
PubChem CID:	78632485
Reduced:	SN3O4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	417.172228
ΔH_f, kcal/mol:	-86.94
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.759668
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4CC=CCC4C3=O)C

DOS

IR

Vibrations