Geometry & MOs

Info

ID:	250750
PubChem CID:	103098819
Reduced:	BrO3N4C9H11 (1)
Stoich.:	AB3C4D9E11 (1)
Weight, g/mol:	353.99637
ΔH_f, kcal/mol:	7.27
Dipole, Da:	7.01
IP(EA), eV:	-10.53(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

C1CCC(C1)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations