Geometry & MOs

Info

ID:

319309

PubChem CID:

126655575

Reduced:

NOC8H9 (3)

Stoich.:

ABC8D9 (3)

Weight, g/mol:

511.236069

ΔHf, kcal/mol:

-26.67

Dipole, Da:

4.26

IP(EA), eV:

 -8.19(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC12OCC(CO2)OCC3=CC=CC=C3)C4=NN(C=C4)CC5=CC=CC=C5

DOS

IR

Vibrations