Geometry & MOs

Info

ID:	184062
PubChem CID:	77105006
Reduced:	OSCl2F3N5H10C15 (1)
Stoich.:	ABC2D3E5F10G15 (1)
Weight, g/mol:	504.115064
ΔH_f, kcal/mol:	-85.41
Dipole, Da:	9.07
IP(EA), eV:	-8.71(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(F)(F)F)S(=O)C2=C(C=C(C=C2Cl)NC3=NNC(=N3)N)Cl

DOS

IR

Vibrations