Geometry & MOs

Info

ID:	250681
PubChem CID:	103098288
Reduced:	BrH3C4N4O4 (1)
Stoich.:	AB3C4D4E4 (1)
Weight, g/mol:	263.94942
ΔH_f, kcal/mol:	-19.47
Dipole, Da:	8.21
IP(EA), eV:	-11.0(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations