Geometry & MOs

Info

ID:

82600

PubChem CID:

49856231

Reduced:

S2N9O13C83H96 (1)

Stoich.:

A2B9C13D83E96 (1)

Weight, g/mol:

399.180827

ΔHf, kcal/mol:

-248.34

Dipole, Da:

9.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.471492

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)OC)[N+](=C1/C=C/C3=CCC/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)OC)(C)C)/C3OC6=CC=C(C=C6)C(=O)NCCOCCOCCOC7=CC(=CC(=C7)CN(C8=CC=CC=N8)C9=CC=CC=N9)CN(CC1=CC=CC=N1)CC1=CC=CC=N1)CCCCS(=O)(=O)O)C

DOS

IR

Vibrations