Geometry & MOs

Info

ID:	378876
PubChem CID:	134224978
Reduced:	SO2N5C17H19 (1)
Stoich.:	AB2C5D17E19 (1)
Weight, g/mol:	388.095374
ΔH_f, kcal/mol:	10.36
Dipole, Da:	8.28
IP(EA), eV:	-8.32(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations