Geometry & MOs

Info

ID:	166800
PubChem CID:	74735451
Reduced:	O3N5C28H33 (1)
Stoich.:	A3B5C28D33 (1)
Weight, g/mol:	480.206936
ΔH_f, kcal/mol:	-23.98
Dipole, Da:	2.29
IP(EA), eV:	-7.83(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC=C(C=C2)N(C)C)C3CN4CCC3CC4CNC(=O)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations