Geometry & MOs

Info

ID:	40842
PubChem CID:	8144807
Reduced:	N2O2C21H27 (1)
Stoich.:	A2B2C21D27 (1)
Weight, g/mol:	338.199428
ΔH_f, kcal/mol:	-44.1
Dipole, Da:	2.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757590
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[NH+](CCC1CC2=CC=CC=C2)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O

DOS

IR

Vibrations