Geometry & MOs

Info

ID:	378720
PubChem CID:	134224815
Reduced:	SN6C18H20 (1)
Stoich.:	AB6C18D20 (1)
Weight, g/mol:	456.119144
ΔH_f, kcal/mol:	118.57
Dipole, Da:	5.46
IP(EA), eV:	-8.53(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-methylsulfonyl-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

CSN1CCC(CC1)(CC#N)N2C=C(C=N2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations