Geometry & MOs

Info

ID:	161426
PubChem CID:	57391652
Reduced:	F3O4N5C15H18 (1)
Stoich.:	A3B4C5D15E18 (1)
Weight, g/mol:	443.07575
ΔH_f, kcal/mol:	-258.63
Dipole, Da:	3.32
IP(EA), eV:	-9.22(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)OC(C4CC4)C(F)(F)F)N)O)O

DOS

IR

Vibrations