Geometry & MOs

Info

ID:

447246

PubChem CID:

135281439

Reduced:

NCl2O5C29H29 (1)

Stoich.:

AB2C5D29E29 (1)

Weight, g/mol:

571.132857

ΔHf, kcal/mol:

-171.88

Dipole, Da:

4.52

IP(EA), eV:

 -9.49(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-5-(1-cyclobutyl-1-hydroxyethyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)Cl)N2C(=O)C3=C([C@@]2(C4=CC=C(C=C4)Cl)O[C@H]5COC[C@H]5O)C=CC(=C3)C(C)(C)O

DOS

IR

Vibrations