Geometry & MOs

Info

ID:

444039

PubChem CID:

135261100

Reduced:

IO2N4C22H25 (1)

Stoich.:

AB2C4D22E25 (1)

Weight, g/mol:

453.217618

ΔHf, kcal/mol:

-13.44

Dipole, Da:

2.57

IP(EA), eV:

 -8.8(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)[C@H](CC2=CC=C(C=C2)OC3=C4C(=CNC4=NC=C3)I)N

DOS

IR

Vibrations