Geometry & MOs

Info

ID:	250813
PubChem CID:	103099257
Reduced:	BrSN4O4H7C10 (1)
Stoich.:	ABC4D4E7F10 (1)
Weight, g/mol:	341.97122
ΔH_f, kcal/mol:	7.2
Dipole, Da:	10.62
IP(EA), eV:	-9.44(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid

Drug info:

PubChemData

Smile

CSC1=CC=CC(=C1C(=O)O)N2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations