Geometry & MOs

Info

ID:

322668

PubChem CID:

126670766

Reduced:

NO8C28H29 (1)

Stoich.:

AB8C28D29 (1)

Weight, g/mol:

604.185744

ΔHf, kcal/mol:

-212.84

Dipole, Da:

5.24

IP(EA), eV:

 -9.49(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CO[C@H]([C@@H](CO)O)[C@@H]([C@@H](CON2C(=O)C3=CC=CC=C3C2=O)O)OCC4=CC=CC=C4

DOS

IR

Vibrations