Geometry & MOs

Info

ID:	262462
PubChem CID:	103294319
Reduced:	BrN5H6C7 (1)
Stoich.:	AB5C6D7 (1)
Weight, g/mol:	234.111676
ΔH_f, kcal/mol:	106.98
Dipole, Da:	2.12
IP(EA), eV:	-8.89(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoate

Drug info:

PubChemData

Smile

C1=CC(=NN=C1)N2C(=C(C=N2)Br)N

DOS

IR

Vibrations