Geometry & MOs

Info

ID:

447397

PubChem CID:

135282596

Reduced:

ClFN3O4H23C28 (1)

Stoich.:

ABC3D4E23F28 (1)

Weight, g/mol:

619.145233

ΔHf, kcal/mol:

-84.07

Dipole, Da:

4.77

IP(EA), eV:

 -9.92(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC2=C(C(=C1)F)C(N(C2=O)CC3=NC=C(C=C3)C#N)(C4=CC=C(C=C4)Cl)OCC5(CC5)CO

DOS

IR

Vibrations