Geometry & MOs

Info

ID:

444048

PubChem CID:

135261168

Reduced:

FSN4O6H27C31 (1)

Stoich.:

ABC4D6E27F31 (1)

Weight, g/mol:

439.238353

ΔHf, kcal/mol:

-180.43

Dipole, Da:

8.4

IP(EA), eV:

 -8.65(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C(C=CN=C32)OC4=C(C=C(C=C4)CC(C(=O)NC5=CC=CC=C5)NC(=O)O)F)C

DOS

IR

Vibrations