Geometry & MOs

Info

ID:

26558

PubChem CID:

652762

Reduced:

N3C11H12 (1)

Stoich.:

A3B11C12 (1)

Weight, g/mol:

310.038816

ΔHf, kcal/mol:

68.33

Dipole, Da:

4.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.961169

Charge, e:

 0

Chem-info

IUPAC name:

1-[(4-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C[N+]2=CC=CC(=C2)N

DOS

IR

Vibrations