Geometry & MOs

Info

ID:	124944
PubChem CID:	50904981
Reduced:	FON3C22H33 (1)
Stoich.:	ABC3D22E33 (1)
Weight, g/mol:	373.252941
ΔH_f, kcal/mol:	-70.82
Dipole, Da:	2.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755153
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

Drug info:

PubChemData

Smile

C[C@]12C[C@@H](CC(C1)(C)C)N(C2)C(=O)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations