Geometry & MOs

Info

ID:

443600

PubChem CID:

135259444

Reduced:

S3N7O13C58H59 (1)

Stoich.:

A3B7C13D58E59 (1)

Weight, g/mol:

632.230471

ΔHf, kcal/mol:

-379.24

Dipole, Da:

11.88

IP(EA), eV:

 -8.63(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[2-[[5-(cyanomethyl)-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

CC(C)(CCC(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=CC4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NCC8CC9=CC=CC=C9N8C7=O)OC)SSCCC(C(=O)NCCN1C(=O)C=CC1=O)S(=O)(=O)O

DOS

IR

Vibrations