Geometry & MOs

Info

ID:	167341
PubChem CID:	74811874
Reduced:	FN5H23C26 (1)
Stoich.:	AB5C23D26 (1)
Weight, g/mol:	450.196371
ΔH_f, kcal/mol:	111.59
Dipole, Da:	3.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.092520
Charge, e:	1

Chem-info

IUPAC name:

1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

C1C[NH+](C(C2=C1C3=CC=CC=C3N2)C4=CC=CC=C4F)CC5=CC=CN5C6=NC=CC=N6

DOS

IR

Vibrations