Geometry & MOs

Info

ID:	134395
PubChem CID:	51690149
Reduced:	NO3C30H46 (1)
Stoich.:	AB3C30D46 (1)
Weight, g/mol:	466.172642
ΔH_f, kcal/mol:	-142.57
Dipole, Da:	2.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755372
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[(1R)-1,2-diphenylethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@@]2([C@@H]1[C@@H]3CC[C@@H]4[C@]5(CC/C(=N/O)/C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)[O-]

DOS

IR

Vibrations