Geometry & MOs

Info

ID:	30120
PubChem CID:	840108
Reduced:	ClN3O4H8C11 (1)
Stoich.:	AB3C4D8E11 (1)
Weight, g/mol:	240.098431
ΔH_f, kcal/mol:	-16.83
Dipole, Da:	5.47
IP(EA), eV:	-10.16(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[(6R)-8-hydroxy-6-methyl-6H-[1,2,4]triazolo[4,3-b]oxazin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(=O)O)CN2C=C(C(=N2)[N+](=O)[O-])Cl

DOS

IR

Vibrations