Geometry & MOs

Info

ID:	174865
PubChem CID:	75824458
Reduced:	F3N4C21H24 (1)
Stoich.:	A3B4C21D24 (1)
Weight, g/mol:	419.163177
ΔH_f, kcal/mol:	-70.8
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063749
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(4-fluoroanilino)-4H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-one

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C[NH+]2CCC(C2)C3=NC4=C(N3)C=C(C=C4)C(F)(F)F

DOS

IR

Vibrations