Geometry & MOs

Info

ID:	191927
PubChem CID:	78202830
Reduced:	F3N4O5C17H19 (1)
Stoich.:	A3B4C5D17E19 (1)
Weight, g/mol:	439.245764
ΔH_f, kcal/mol:	-335.03
Dipole, Da:	3.31
IP(EA), eV:	-9.55(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)-5H-purin-3-ium-8-yl]methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)NC1(C2C(NC1=O)N(C(=O)NC2=O)CC3=CC=CO3)C(F)(F)F

DOS

IR

Vibrations