Geometry & MOs

Info

ID:

444015

PubChem CID:

135261044

Reduced:

FO4N6C28H31 (1)

Stoich.:

AB4C6D28E31 (1)

Weight, g/mol:

501.254003

ΔHf, kcal/mol:

-102.46

Dipole, Da:

2.11

IP(EA), eV:

 -8.53(-0.45)

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-methylphenyl)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)N4CCN(CC4)CC5=CC=C(O5)C(=O)NC)N)F

DOS

IR

Vibrations