Geometry & MOs

Info

ID:

79907

PubChem CID:

49831243

Reduced:

FN3O7C55H62 (1)

Stoich.:

AB3C7D55E62 (1)

Weight, g/mol:

799.214221

ΔHf, kcal/mol:

-216.57

Dipole, Da:

9.08

IP(EA), eV:

 -8.52(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5

DOS

IR

Vibrations