Geometry & MOs

Info

ID:	138707
PubChem CID:	52413254
Reduced:	FN3O3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	407.190558
ΔH_f, kcal/mol:	-81.18
Dipole, Da:	2.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909478
Charge, e:	1

Chem-info

IUPAC name:

1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea

Drug info:

PubChemData

Smile

C=CC[NH+](CC1=CC=CC=C1F)CC(=O)NC(=O)NCC2=CC=CO2

DOS

IR

Vibrations