Geometry & MOs

Info

ID:

444041

PubChem CID:

135261140

Reduced:

IN3O6C29H30 (1)

Stoich.:

AB3C6D29E30 (1)

Weight, g/mol:

488.233602

ΔHf, kcal/mol:

-158.09

Dipole, Da:

2.82

IP(EA), eV:

 -8.57(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OC2=C3C(=CN(C3=NC=C2)CC4=CC=C(C=C4)OC)I)C(=O)O

DOS

IR

Vibrations