Geometry & MOs

Info

ID:	137973
PubChem CID:	52293615
Reduced:	O2N3C25H40 (1)
Stoich.:	A2B3C25D40 (1)
Weight, g/mol:	359.200905
ΔH_f, kcal/mol:	-96.79
Dipole, Da:	6.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.004290
Charge, e:	0

Chem-info

IUPAC name:

5-[[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)[C@@H]3CCCN(C3)C(=O)C(C)C)C

DOS

IR

Vibrations