Geometry & MOs

Info

ID:	139160
PubChem CID:	52483853
Reduced:	SO3N4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	421.085818
ΔH_f, kcal/mol:	-43.38
Dipole, Da:	4.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.019064
Charge, e:	1

Chem-info

IUPAC name:

(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC(=O)[N+]4=CC=CC=C4N3)CCCO

DOS

IR

Vibrations