Geometry & MOs

Info

ID:	250695
PubChem CID:	103098404
Reduced:	BrO3C5N5H8 (1)
Stoich.:	AB3C5D5E8 (1)
Weight, g/mol:	321.04365
ΔH_f, kcal/mol:	5.23
Dipole, Da:	6.97
IP(EA), eV:	-10.04(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-(tert-butylamino)propan-2-ol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations