Geometry & MOs

Info

ID:	164767
PubChem CID:	74449680
Reduced:	FSO2N4C18H22 (1)
Stoich.:	ABC2D4E18F22 (1)
Weight, g/mol:	399.276001
ΔH_f, kcal/mol:	-51.18
Dipole, Da:	4.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923139
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CN(CC1=NC=CS1)C(=O)CC2C(=O)NCC[NH+]2CC3=CC(=CC=C3)F

DOS

IR

Vibrations