Geometry & MOs

Info

ID:	133220
PubChem CID:	51495537
Reduced:	ON5C16H18 (1)
Stoich.:	AB5C16D18 (1)
Weight, g/mol:	339.121906
ΔH_f, kcal/mol:	84.98
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.851499
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S,3S)-6-oxo-2-pyridin-3-ylpiperidin-3-yl]-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C[NH+](CC2=CC=CO2)CC3=CN=C(N=C3)N

DOS

IR

Vibrations