Geometry & MOs

Info

ID:	188613
PubChem CID:	77742279
Reduced:	NO3C13H15 (2)
Stoich.:	AB3C13D15 (2)
Weight, g/mol:	446.199228
ΔH_f, kcal/mol:	-220.25
Dipole, Da:	3.95
IP(EA), eV:	-9.05(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-cyclopropyl-8-[1-[4-(ethylamino)phenyl]ethyl]-1-[(2-fluorophenyl)methyl]purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(C(=O)O)NC1=CC2=CC=CC=C2C=C1.CC(C(=O)O)NC(CCC1=CC=CC=C1)C(=O)O

DOS

IR

Vibrations