Geometry & MOs

Info

ID:

444010

PubChem CID:

135260992

Reduced:

FO3N5C22H28 (1)

Stoich.:

AB3C5D22E28 (1)

Weight, g/mol:

515.269654

ΔHf, kcal/mol:

-107.87

Dipole, Da:

3.8

IP(EA), eV:

 -8.74(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-1-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-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

CN(C)CCCNC(=O)[C@H](CC1=CC(=C(C=C1)OC2=C3C(=CNC3=NC=C2)CO)F)N

DOS

IR

Vibrations