Geometry & MOs

Info

ID:	218734
PubChem CID:	85089884
Reduced:	NO3H31C34 (1)
Stoich.:	AB3C31D34 (1)
Weight, g/mol:	502.95413
ΔH_f, kcal/mol:	-6.61
Dipole, Da:	4.5
IP(EA), eV:	-8.69(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6,7-bis(4-bromophenyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1CNCC(C1C2=CC=C(C=C2)OCC(=O)C3=CC4=CC=CC=C4C=C3)OCC5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations