Geometry & MOs

Info

ID:	165104
PubChem CID:	74501075
Reduced:	N2O3C26H31 (1)
Stoich.:	A2B3C26D31 (1)
Weight, g/mol:	418.225643
ΔH_f, kcal/mol:	-55.85
Dipole, Da:	6.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.216363
Charge, e:	0

Chem-info

IUPAC name:

2,3-dihydro-1,4-benzodioxin-6-yl-[6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC2C[NH+](CCC2N(C1)C(=O)C3=CC4=C(C=C3)OCCO4)CC=CC5=CC=CC=C5

DOS

IR

Vibrations