Geometry & MOs

Info

ID:	444883
PubChem CID:	135263802
Reduced:	O3N6C26H26 (1)
Stoich.:	A3B6C26D26 (1)
Weight, g/mol:	237.01531
ΔH_f, kcal/mol:	0.74
Dipole, Da:	9.15
IP(EA), eV:	-9.04(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=NC=CC=N5)C=C3)C)N=N1

DOS

IR

Vibrations