Geometry & MOs

Info

ID:	218867
PubChem CID:	85090085
Reduced:	NBr2O3H21C23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	518.15882
ΔH_f, kcal/mol:	4.76
Dipole, Da:	0.59
IP(EA), eV:	-9.2(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]purin-3-ium-8-yl]methyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC(C(=O)OC)N1C=C(C(C2C1C2(Br)Br)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations