Geometry & MOs

Info

ID:	220933
PubChem CID:	85240629
Reduced:	ION2H9C10 (1)
Stoich.:	ABC2D9E10 (1)
Weight, g/mol:	300.00961
ΔH_f, kcal/mol:	37.79
Dipole, Da:	5.49
IP(EA), eV:	-9.82(-2.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(1-bromoethyl)-6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione

Drug info:

PubChemData

Smile

CCC1=NC(=O)C2=CC(C=CC2=N1)I

DOS

IR

Vibrations