Geometry & MOs

Info

ID:	137664
PubChem CID:	52242601
Reduced:	N3O3C24H34 (1)
Stoich.:	A3B3C24D34 (1)
Weight, g/mol:	411.252192
ΔH_f, kcal/mol:	-117.99
Dipole, Da:	4.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.007509
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)CC2=CC=CC=C2CNC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O

DOS

IR

Vibrations