Geometry & MOs

Info

ID:	166936
PubChem CID:	74756922
Reduced:	N2O3C28H31 (1)
Stoich.:	A2B3C28D31 (1)
Weight, g/mol:	446.260766
ΔH_f, kcal/mol:	-15.66
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.474922
Charge, e:	1

Chem-info

IUPAC name:

[1-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]piperidin-1-ium-4-yl]-diphenylmethanol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=CC(=O)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)OC

DOS

IR

Vibrations