Geometry & MOs

Info

ID:	176942
PubChem CID:	76115138
Reduced:	BrON7C29H34 (1)
Stoich.:	ABC7D29E34 (1)
Weight, g/mol:	426.177744
ΔH_f, kcal/mol:	95.58
Dipole, Da:	8.43
IP(EA), eV:	-8.42(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-oxo-5-[3-[2-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)ethenyl]anilino]pentanoic acid

Drug info:

PubChemData

Smile

CCCC1=CN(C(=O)N1CC2=CC=C(C=C2)C3=C(N=CC=C3)C4NNNN4)C5=C(C=CC=C5Br)C(C)(C)C

DOS

IR

Vibrations