Geometry & MOs

Info

ID:

447278

PubChem CID:

135281733

Reduced:

FCl2O3N5H22C30 (1)

Stoich.:

AB2C3D5E22F30 (1)

Weight, g/mol:

533.176914

ΔHf, kcal/mol:

5.94

Dipole, Da:

4.43

IP(EA), eV:

 -9.74(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C(=O)C2=CC3=C(C(=C2)F)[C@@](N(C3=O)CC4=NC=C(C=C4)Cl)(C5=CC=C(C=C5)Cl)OCC6(CC6)C#N

DOS

IR

Vibrations