Geometry & MOs

Info

ID:

443587

PubChem CID:

135259417

Reduced:

N2O3H16C18 (1)

Stoich.:

A2B3C16D18 (1)

Weight, g/mol:

618.214821

ΔHf, kcal/mol:

-35.28

Dipole, Da:

5.4

IP(EA), eV:

 -8.55(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[2-[[(3aS,6aR)-5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalen-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

COC1=C(C=C2C(=C1)C(=O)N3CC4=CC=CC=C4C3C=N2)OC

DOS

IR

Vibrations