Geometry & MOs

Info

ID:	166799
PubChem CID:	74735261
Reduced:	N4O5C24H33 (1)
Stoich.:	A4B5C24D33 (1)
Weight, g/mol:	487.25834
ΔH_f, kcal/mol:	-135.03
Dipole, Da:	8.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906949
Charge, e:	0

Chem-info

IUPAC name:

N-[[5-[5-[4-(dimethylamino)phenyl]-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCN(CC2)C(=O)CC3C(C(C(O3)C[NH2+]CC4=CC=CC=N4)O)O

DOS

IR

Vibrations