Geometry & MOs

Info

ID:

83566

PubChem CID:

49857946

Reduced:

PSN2O14C40H55 (1)

Stoich.:

ABC2D14E40F55 (1)

Weight, g/mol:

406.224765

ΔHf, kcal/mol:

-616.43

Dipole, Da:

11.36

IP(EA), eV:

 -8.75(-0.9)

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-[2-[[(2S)-2-hydroxy-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]ethyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CCOP(=O)(COC1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)OC3CO[C@@H]4[C@H]3CCO4)OCC.C1=CC=C(C=C1)C(=O)O

DOS

IR

Vibrations