Geometry & MOs

Info

ID:	216598
PubChem CID:	85086479
Reduced:	ClN2O4C12H13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	288.97458
ΔH_f, kcal/mol:	-111.67
Dipole, Da:	4.02
IP(EA), eV:	-8.84(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-3-methylsulfanyl-1,2,4-triazinan-1-ium-5-one;iodide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=NN(CC(=O)O)C(=O)CCl

DOS

IR

Vibrations