Geometry & MOs

Info

ID:	189327
PubChem CID:	77840509
Reduced:	BrN2O3C19H21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	506.236321
ΔH_f, kcal/mol:	-49.72
Dipole, Da:	8.56
IP(EA), eV:	-8.99(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

but-2-enedioic acid;7-[3-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(C1=CC=C(C2=NC(=O)C=CC12)O)NCCC3=CC=C(C=C3)O.Br

DOS

IR

Vibrations