Geometry & MOs

Info

ID:	250680
PubChem CID:	103098284
Reduced:	BrN4O5C7H9 (1)
Stoich.:	AB4C5D7E9 (1)
Weight, g/mol:	249.93377
ΔH_f, kcal/mol:	-81.81
Dipole, Da:	7.04
IP(EA), eV:	-10.68(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetic acid

Drug info:

PubChemData

Smile

CC(CN1C(=NC(=N1)[N+](=O)[O-])Br)(C(=O)OC)O

DOS

IR

Vibrations