Geometry & MOs

Info

ID:	164465
PubChem CID:	74403312
Reduced:	NF3O3C17H20 (1)
Stoich.:	AB3C3D17E20 (1)
Weight, g/mol:	421.222623
ΔH_f, kcal/mol:	-266.48
Dipole, Da:	4.84
IP(EA), eV:	-10.09(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(ethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC(C=CCCCCNC(=O)C(F)(F)F)OC(=O)C1=CC=CC=C1

DOS

IR

Vibrations