Geometry & MOs

Info

ID:	250688
PubChem CID:	103098312
Reduced:	BrO3C5N6H7 (1)
Stoich.:	AB3C5D6E7 (1)
Weight, g/mol:	315.94433
ΔH_f, kcal/mol:	11.0
Dipole, Da:	3.8
IP(EA), eV:	-10.48(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carboxylic acid

Drug info:

PubChemData

Smile

C(C(C(=O)N)N)N1C(=NC(=N1)[N+](=O)[O-])Br

DOS

IR

Vibrations