Geometry & MOs

Info

ID:

443566

PubChem CID:

135259333

Reduced:

SF3N3O8C32H34 (1)

Stoich.:

AB3C3D8E32F34 (1)

Weight, g/mol:

629.200728

ΔHf, kcal/mol:

-447.94

Dipole, Da:

5.9

IP(EA), eV:

 -8.77(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[2-[[(3aS,6aR)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4C[C@@H]5CC(C[C@@H]5C4)(C(F)(F)F)O)C(C)(C)C(=O)O)C6=NC=CO6

DOS

IR

Vibrations