Geometry & MOs

Info

ID:	227396
PubChem CID:	87561635
Reduced:	N3O3F9H12C20 (1)
Stoich.:	A3B3C9D12E20 (1)
Weight, g/mol:	286.062343
ΔH_f, kcal/mol:	-428.51
Dipole, Da:	3.64
IP(EA), eV:	-10.02(-2.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carbothioic S-acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1NC(=O)C2=CC(=C(C=C2)C#N)[N+](=O)[O-])C)C(C(C(F)(F)F)(F)F)(C(F)(F)F)F

DOS

IR

Vibrations