Geometry & MOs

Info

ID:	250752
PubChem CID:	103098821
Reduced:	BrO3N4C8H11 (1)
Stoich.:	AB3C4D8E11 (1)
Weight, g/mol:	350.00145
ΔH_f, kcal/mol:	-5.83
Dipole, Da:	7.2
IP(EA), eV:	-10.59(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone

Drug info:

PubChemData

Smile

CC(=O)CCCCN1C(=NC(=N1)[N+](=O)[O-])Br

DOS

IR

Vibrations