Geometry & MOs

Info

ID:

319203

PubChem CID:

126655298

Reduced:

FO4N7C28H30 (1)

Stoich.:

AB4C7D28E30 (1)

Weight, g/mol:

478.176481

ΔHf, kcal/mol:

-90.28

Dipole, Da:

4.59

IP(EA), eV:

 -8.69(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CC(=N2)C3=C(C=CC=C3F)C#N)N4C=CC(=N4)NCCN5CCOCC5

DOS

IR

Vibrations