Geometry & MOs

Info

ID:	40443
PubChem CID:	8144138
Reduced:	O2N3C19H26 (1)
Stoich.:	A2B3C19D26 (1)
Weight, g/mol:	328.202502
ΔH_f, kcal/mol:	-45.5
Dipole, Da:	1.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756404
Charge, e:	1

Chem-info

IUPAC name:

(3aS,7aS)-2-[(4-phenylpiperazin-1-ium-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+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations