Geometry & MOs

Info

ID:	40327
PubChem CID:	8143938
Reduced:	O2N3C26H33 (1)
Stoich.:	A2B3C26D33 (1)
Weight, g/mol:	417.241627
ΔH_f, kcal/mol:	-30.51
Dipole, Da:	3.03
IP(EA), eV:	-9.04(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aS)-2-[(4-benzhydrylpiperazin-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)C(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations