Geometry & MOs

Info

ID:

319316

PubChem CID:

126655597

Reduced:

N3H27C28 (1)

Stoich.:

A3B27C28 (1)

Weight, g/mol:

550.21401

ΔHf, kcal/mol:

168.07

Dipole, Da:

1.42

IP(EA), eV:

 -8.0(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCN(CC=C)C1=NN(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations