Geometry & MOs

Info

ID:	25845
PubChem CID:	631811
Reduced:	BrClON3H9C14 (2)
Stoich.:	ABCD3E9F14 (2)
Weight, g/mol:	353.148789
ΔH_f, kcal/mol:	114.51
Dipole, Da:	7.39
IP(EA), eV:	-8.72(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=C3C=C(C=CC3=NC(=O)NNC(=C4C=C(C=CC4=NC(=O)NN2)Br)C5=CC=CC=C5Cl)Br)Cl

DOS

IR

Vibrations