Geometry & MOs

Info

ID:

444005

PubChem CID:

135260976

Reduced:

FO3N4C27H27 (1)

Stoich.:

AB3C4D27E27 (1)

Weight, g/mol:

517.248918

ΔHf, kcal/mol:

-73.36

Dipole, Da:

3.36

IP(EA), eV:

 -8.53(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)CC(C(=O)N4CCOC(C4)C5=CC=CC=C5)N)F

DOS

IR

Vibrations