Geometry & MOs

Info

ID:	168234
PubChem CID:	74939127
Reduced:	FN2O4H14C19 (1)
Stoich.:	AB2C4D14E19 (1)
Weight, g/mol:	312.080673
ΔH_f, kcal/mol:	-52.34
Dipole, Da:	18.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.990759
Charge, e:	-1

Chem-info

IUPAC name:

6-oxo-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

C1=COC(=C1)C=CC=C2C(=NC(=O)N(C2=O)CCC3=CC=C(C=C3)F)[O-]

DOS

IR

Vibrations