Geometry & MOs

Info

ID:	195550
PubChem CID:	78699266
Reduced:	NF3O3H12C18 (1)
Stoich.:	AB3C3D12E18 (1)
Weight, g/mol:	428.216101
ΔH_f, kcal/mol:	-166.47
Dipole, Da:	3.91
IP(EA), eV:	-9.32(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[2-oxo-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]ethyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC(F)F)C=C(C#N)C(=O)C2=CC=C(C=C2)F

DOS

IR

Vibrations