Geometry & MOs

Info

ID:	228758
PubChem CID:	87565685
Reduced:	SF3O6H17C18 (1)
Stoich.:	AB3C6D17E18 (1)
Weight, g/mol:	425.196408
ΔH_f, kcal/mol:	-322.41
Dipole, Da:	4.01
IP(EA), eV:	-9.41(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-1-yl]phenyl]-2H-pyrimidine-1-carbonitrile

Drug info:

PubChemData

Smile

CC(COC1=CC=CC(=C1OS(=O)(=O)C(F)(F)F)C=O)OCC2=CC=CC=C2

DOS

IR

Vibrations