Geometry & MOs

Info

ID:	187419
PubChem CID:	77571698
Reduced:	ClFN2O3C20H28 (1)
Stoich.:	ABC2D3E20F28 (1)
Weight, g/mol:	455.220692
ΔH_f, kcal/mol:	-190.58
Dipole, Da:	1.6
IP(EA), eV:	-8.86(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

C1CC(CCC1CCN2CCC(C(C2)O)OC3=C(C=C(C=C3)F)Cl)C(=O)N

DOS

IR

Vibrations