Geometry & MOs

Info

ID:	378877
PubChem CID:	134224979
Reduced:	SO4N6C16H16 (1)
Stoich.:	AB4C6D16E16 (1)
Weight, g/mol:	356.105545
ΔH_f, kcal/mol:	-57.1
Dipole, Da:	8.33
IP(EA), eV:	-9.2(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CC(C1)(C(=O)O)NC2=NC(=NC=C2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations