Geometry & MOs

Info

ID:	222353
PubChem CID:	85297207
Reduced:	FON2C26H29 (1)
Stoich.:	ABC2D26E29 (1)
Weight, g/mol:	409.149852
ΔH_f, kcal/mol:	56.63
Dipole, Da:	21.66
IP(EA), eV:	-6.92(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2,4-dimethyl-3-oxo-6-(pyridine-3-carbonyl)-2,4,6,7-tetrazabicyclo[3.2.1]octan-8-yl]diazenyl]benzoic acid

Drug info:

PubChemData

Smile

C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5.[F-]

DOS

IR

Vibrations