Geometry & MOs

Info

ID:	174946
PubChem CID:	75837230
Reduced:	N3O4C16H22 (1)
Stoich.:	A3B4C16D22 (1)
Weight, g/mol:	383.249867
ΔH_f, kcal/mol:	-125.88
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.870449
Charge, e:	1

Chem-info

IUPAC name:

1-[3-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-1-ium-3-yl]methyl-methylamino]methyl]phenyl]ethanone

Drug info:

PubChemData

Smile

CCCC1CC(NN1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)[O-]

DOS

IR

Vibrations