Geometry & MOs

Info

ID:	378813
PubChem CID:	134224914
Reduced:	OF3N6C16H17 (1)
Stoich.:	AB3C6D16E17 (1)
Weight, g/mol:	454.13988
ΔH_f, kcal/mol:	-122.89
Dipole, Da:	3.87
IP(EA), eV:	-8.96(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-ethylsulfinyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

Drug info:

PubChemData

Smile

CC(C)(CC(=O)NCC(F)(F)F)N1C=C(C=N1)C2=C3C=CNC3=NC=N2

DOS

IR

Vibrations