Geometry & MOs

Info

ID:	378816
PubChem CID:	134224917
Reduced:	OSN5C18H25 (1)
Stoich.:	ABC5D18E25 (1)
Weight, g/mol:	470.134794
ΔH_f, kcal/mol:	35.04
Dipole, Da:	1.8
IP(EA), eV:	-8.69(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

Drug info:

PubChemData

Smile

CCC(CCNSC)(CCO)N1C=C(C=N1)C2=C3C=CNC3=NC=C2

DOS

IR

Vibrations