Geometry & MOs

Info

ID:	250682
PubChem CID:	103098290
Reduced:	BrN4O4C5H5 (1)
Stoich.:	AB4C4D5E5 (1)
Weight, g/mol:	305.99637
ΔH_f, kcal/mol:	-29.75
Dipole, Da:	3.95
IP(EA), eV:	-11.15(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations