Geometry & MOs

Info

ID:	166801
PubChem CID:	74735574
Reduced:	SO3N5C25H30 (1)
Stoich.:	AB3C5D25E30 (1)
Weight, g/mol:	479.199111
ΔH_f, kcal/mol:	13.54
Dipole, Da:	6.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751840
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-[5-(furan-2-yl)-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC=CO2)C3C[NH+]4CCC3CC4CNC(=S)NC5=CC=CC(=C5)C(=O)OC

DOS

IR

Vibrations