Geometry & MOs

Info

ID:	227708
PubChem CID:	87562275
Reduced:	FN2O3H5C9 (1)
Stoich.:	AB2C3D5E9 (1)
Weight, g/mol:	410.223038
ΔH_f, kcal/mol:	-96.54
Dipole, Da:	1.96
IP(EA), eV:	-10.17(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide

Drug info:

PubChemData

Smile

C1=C2C=NN(C2=CC(=C1C=O)F)C(=O)O

DOS

IR

Vibrations