Geometry & MOs

Info

ID:

438827

PubChem CID:

135228584

Reduced:

O2N3C24H31 (1)

Stoich.:

A2B3C24D31 (1)

Weight, g/mol:

610.237368

ΔHf, kcal/mol:

-27.29

Dipole, Da:

3.57

IP(EA), eV:

 -8.64(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-butan-2-yl-2-[1-[(2R)-2-(cyanomethoxy)-2-(2-ethoxy-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

Drug info:

PubChemData

Smile

CN=CN1CC2=CC=CC=C2C1CC(C3CCC(CC3)OCC4=CN=CC=C4)O

DOS

IR

Vibrations