Geometry & MOs

Info

ID:	167348
PubChem CID:	74812790
Reduced:	FO2N4C23H36 (1)
Stoich.:	AB2C4D23E36 (1)
Weight, g/mol:	418.274405
ΔH_f, kcal/mol:	-91.11
Dipole, Da:	9.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754701
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(OC1)CNC(=O)CCC2CC[NH+](CC2)CC3CNNC3C4=CC(=CC=C4)F

DOS

IR

Vibrations