Geometry & MOs

Info

ID:	180095
PubChem CID:	76575903
Reduced:	O3N7C28H47 (1)
Stoich.:	A3B7C28D47 (1)
Weight, g/mol:	493.161126
ΔH_f, kcal/mol:	-137.65
Dipole, Da:	10.69
IP(EA), eV:	-8.43(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-butyl-1-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]butyl]-8-(trifluoromethyl)purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CCN(CC)CCNC(=O)C1=C2N(C3CCCCC3N2C4C(C1=O)CCC(N4)N5CCN(CC5)C(=O)C)C

DOS

IR

Vibrations