Geometry & MOs

Info

ID:	222248
PubChem CID:	85295668
Reduced:	N2C9H13 (1)
Stoich.:	A2B9C13 (1)
Weight, g/mol:	273.098765
ΔH_f, kcal/mol:	71.6
Dipole, Da:	4.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.052146
Charge, e:	1

Chem-info

IUPAC name:

3-benzoyl-5-methyl-4a,5-dihydro-1H-imidazo[2,1-f][1,2,4]triazin-5-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(=NN(C)C)[C]1[CH][CH][CH][CH]1

DOS

IR

Vibrations