Geometry & MOs

Info

ID:	250690
PubChem CID:	103098328
Reduced:	BrN4O4C7H9 (1)
Stoich.:	AB4C4D7E9 (1)
Weight, g/mol:	352.93958
ΔH_f, kcal/mol:	-42.29
Dipole, Da:	8.49
IP(EA), eV:	-10.81(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)CCCN1C(=NC(=N1)[N+](=O)[O-])Br

DOS

IR

Vibrations