Geometry & MOs

Info

ID:	133097
PubChem CID:	51477242
Reduced:	NO2C13H28 (1)
Stoich.:	AB2C13D28 (1)
Weight, g/mol:	397.200156
ΔH_f, kcal/mol:	-111.82
Dipole, Da:	3.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755261
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-N-phenylpiperidine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@H]1OC[C@@H](C[NH2+]C(C)(C)C)O

DOS

IR

Vibrations