Geometry & MOs

Info

ID:

443965

PubChem CID:

135260826

Reduced:

FO2N6C22H25 (1)

Stoich.:

AB2C6D22E25 (1)

Weight, g/mol:

508.205674

ΔHf, kcal/mol:

-34.07

Dipole, Da:

3.05

IP(EA), eV:

 -8.97(-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-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=C1C(=NC=N2)OC3=C(C=C(C=C3)CC(C(=O)N4C[C@@H]5C[C@H]4CN5C)N)F

DOS

IR

Vibrations