Geometry & MOs

Info

ID:	167339
PubChem CID:	74811872
Reduced:	O2N4C19H23 (1)
Stoich.:	A2B4C19D23 (1)
Weight, g/mol:	369.198974
ΔH_f, kcal/mol:	17.86
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.029489
Charge, e:	1

Chem-info

IUPAC name:

1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-ium-1-yl)methyl]piperidin-2-one

Drug info:

PubChemData

Smile

CC(C)C(CO)NC1=[NH+]C=C(C=C1)C2=NC(=NO2)CC3=CC=CC=C3

DOS

IR

Vibrations