Geometry & MOs

Info

ID:	217204
PubChem CID:	85087418
Reduced:	FON2H15C22 (1)
Stoich.:	ABC2D15E22 (1)
Weight, g/mol:	342.045647
ΔH_f, kcal/mol:	46.12
Dipole, Da:	3.17
IP(EA), eV:	-8.61(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(5-carbamoyl-6-methylsulfanyl-4-oxo-1,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NN(C(=O)C2=CC3=CC=CC=C3F)C4=CC=CC=C4

DOS

IR

Vibrations