Geometry & MOs

Info

ID:	125812
PubChem CID:	50939636
Reduced:	ClO2F3N3H11C20 (1)
Stoich.:	AB2C3D3E11F20 (1)
Weight, g/mol:	418.057014
ΔH_f, kcal/mol:	-129.16
Dipole, Da:	6.28
IP(EA), eV:	-9.62(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(6-chloropyridin-3-yl)methyl]-2-hydroxy-3-(2,4,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

C1=CC2=[N+](C(=C(C(=O)N2C=C1)C3=C(C=C(C=C3F)F)F)[O-])CC4=CN=C(C=C4)Cl

DOS

IR

Vibrations