Geometry & MOs

Info

ID:	141232
PubChem CID:	52843614
Reduced:	O2F3N5H16C19 (1)
Stoich.:	A2B3C5D16E19 (1)
Weight, g/mol:	424.223631
ΔH_f, kcal/mol:	-116.51
Dipole, Da:	3.37
IP(EA), eV:	-9.69(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl]butanamide

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=NNC(=O)C=C2)C(=O)N[C@H]3C[C@H]3C4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations