Geometry & MOs

Info

ID:	193340
PubChem CID:	78378370
Reduced:	BrClN3O3C23H23 (1)
Stoich.:	ABC3D3E23F23 (1)
Weight, g/mol:	269.067465
ΔH_f, kcal/mol:	-62.55
Dipole, Da:	8.68
IP(EA), eV:	-8.82(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(4-nitrophenyl)-1H-1,2,4-benzotriazin-4-ium 4-oxide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)COC2=C(C=C(C=C2Br)Cl)C=NN3C(=O)C4CCCCC4NC3=O

DOS

IR

Vibrations