Geometry & MOs

Info

ID:	378822
PubChem CID:	134224923
Reduced:	NC13H21 (1)
Stoich.:	AB13C21 (1)
Weight, g/mol:	471.130043
ΔH_f, kcal/mol:	27.72
Dipole, Da:	1.98
IP(EA), eV:	-9.1(0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

Drug info:

PubChemData

Smile

CC/C=C\C/C(=C\C)/C(=C/C)/C=NC

DOS

IR

Vibrations