Geometry & MOs

Info

ID:	167347
PubChem CID:	74812743
Reduced:	ON3C17H28 (1)
Stoich.:	AB3C17D28 (1)
Weight, g/mol:	419.28223
ΔH_f, kcal/mol:	-1.86
Dipole, Da:	2.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752956
Charge, e:	1

Chem-info

IUPAC name:

3-[1-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]piperidin-1-ium-4-yl]-N-(oxolan-2-ylmethyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2C(CNN2)C[NH+]3CCCC3CO)C

DOS

IR

Vibrations