Geometry & MOs

Info

ID:	378873
PubChem CID:	134224975
Reduced:	SO3N5C17H19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	383.116444
ΔH_f, kcal/mol:	-41.6
Dipole, Da:	5.59
IP(EA), eV:	-8.77(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CCC1(CC(=O)N)N2C=C(C=N2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations