Geometry & MOs

Info

ID:	167032
PubChem CID:	74769936
Reduced:	N2O6H20C21 (1)
Stoich.:	A2B6C20D21 (1)
Weight, g/mol:	443.01773
ΔH_f, kcal/mol:	-106.09
Dipole, Da:	1.37
IP(EA), eV:	-8.31(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-bromo-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N(CCC2)C(=O)COC(=O)C=CC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations