Geometry & MOs

Info

ID:

443964

PubChem CID:

135260825

Reduced:

FO3N5C29H30 (1)

Stoich.:

AB3C5D29E30 (1)

Weight, g/mol:

424.202302

ΔHf, kcal/mol:

-78.09

Dipole, Da:

3.91

IP(EA), eV:

 -8.54(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)CC(C(=O)N4CCN(CC4)C(=O)CC5=CC=CC=C5)N)F

DOS

IR

Vibrations