Geometry & MOs

Info

ID:	161450
PubChem CID:	57391709
Reduced:	INO2F3C20H23 (1)
Stoich.:	ABC2D3E20F23 (1)
Weight, g/mol:	335.169685
ΔH_f, kcal/mol:	-212.14
Dipole, Da:	6.74
IP(EA), eV:	-9.3(-1.18)
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-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C(=C/C(F)(F)F)/I

DOS

IR

Vibrations