Geometry & MOs

Info

ID:	147417
PubChem CID:	53787073
Reduced:	O3C28H32 (1)
Stoich.:	A3B28C32 (1)
Weight, g/mol:	304.067091
ΔH_f, kcal/mol:	-94.62
Dipole, Da:	5.78
IP(EA), eV:	-8.53(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,6S)-5-nitro-6-[3-(trifluoromethoxy)phenyl]piperidin-2-one

Drug info:

PubChemData

Smile

C[C@]12C[C@@H](C3=C4CCC(=O)CC4=CC[C@H]3[C@@H]1CC[C@]25C(=C)CCO5)C6=CC=C(C=C6)O

DOS

IR

Vibrations