Geometry & MOs

Info

ID:	250814
PubChem CID:	103099258
Reduced:	BrO4N6H7C9 (1)
Stoich.:	AB4C6D7E9 (1)
Weight, g/mol:	345.91044
ΔH_f, kcal/mol:	16.67
Dipole, Da:	9.01
IP(EA), eV:	-9.92(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(N=NC(=C1C(=O)O)N2C(=NC(=N2)[N+](=O)[O-])Br)C

DOS

IR

Vibrations