Geometry & MOs

Info

ID:	250691
PubChem CID:	103098340
Reduced:	BrH4N5O5C10 (1)
Stoich.:	AB4C5D5E10 (1)
Weight, g/mol:	283.93118
ΔH_f, kcal/mol:	7.42
Dipole, Da:	5.32
IP(EA), eV:	-10.49(-2.35)
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-chloropropan-2-ol

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C(=O)O)OC(=N2)N3C(=NC(=N3)[N+](=O)[O-])Br

DOS

IR

Vibrations