Geometry & MOs

Info

ID:

443598

PubChem CID:

135259433

Reduced:

SN5O7H49C50 (1)

Stoich.:

AB5C7D49E50 (1)

Weight, g/mol:

676.293071

ΔHf, kcal/mol:

-86.67

Dipole, Da:

8.77

IP(EA), eV:

 -8.58(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCSC(C)(C)CCC(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)N=C[C@@H]8CC9=CC=CC=C9N8C7=O)OC

DOS

IR

Vibrations