Geometry & MOs

Info

ID:

83130

PubChem CID:

49857185

Reduced:

O20C33H40 (1)

Stoich.:

A20B33C40 (1)

Weight, g/mol:

405.218488

ΔHf, kcal/mol:

-790.33

Dipole, Da:

5.02

IP(EA), eV:

 -8.53(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[2,3,5,6-tetradeuterio-4-[1,1-dideuterio-2-[[(2S)-1,1-dideuterio-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O

DOS

IR

Vibrations