Geometry & MOs

Info

ID:	319257
PubChem CID:	126655446
Reduced:	ON4C10H16 (1)
Stoich.:	AB4C10D16 (1)
Weight, g/mol:	559.234331
ΔH_f, kcal/mol:	-16.08
Dipole, Da:	4.6
IP(EA), eV:	-8.54(0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1CCCN(C1)C2=CC=NN2

DOS

IR

Vibrations