Geometry & MOs

Info

ID:	167219
PubChem CID:	74793963
Reduced:	O3N4C16H19 (1)
Stoich.:	A3B4C16D19 (1)
Weight, g/mol:	418.230609
ΔH_f, kcal/mol:	44.77
Dipole, Da:	11.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874836
Charge, e:	1

Chem-info

IUPAC name:

3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CO2)C[NH+]3CCCC3C4=NON=C4C

DOS

IR

Vibrations