Geometry & MOs

Info

ID:

187391

PubChem CID:

77568451

Reduced:

NO3C18H23 (2)

Stoich.:

AB3C18D23 (2)

Weight, g/mol:

645.288196

ΔHf, kcal/mol:

-156.71

Dipole, Da:

0.85

IP(EA), eV:

 -7.85(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 5-[1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O

DOS

IR

Vibrations