Geometry & MOs

Info

ID:	326099
PubChem CID:	126686462
Reduced:	ON2F3C29H37 (1)
Stoich.:	AB2C3D29E37 (1)
Weight, g/mol:	444.072611
ΔH_f, kcal/mol:	-146.8
Dipole, Da:	4.45
IP(EA), eV:	-8.83(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C

DOS

IR

Vibrations