Geometry & MOs

Info

ID:	378744
PubChem CID:	134224840
Reduced:	SF3O3N7C20H20 (1)
Stoich.:	AB3C3D7E20F20 (1)
Weight, g/mol:	439.128981
ΔH_f, kcal/mol:	-155.7
Dipole, Da:	7.76
IP(EA), eV:	-8.94(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1S(=O)(=O)N2CC(C2)(C(=O)NCC(F)(F)F)NC3=NC(=NC=C3)C4=CNC5=C4C=CC=N5

DOS

IR

Vibrations