Geometry & MOs

Info

ID:	319296
PubChem CID:	126655550
Reduced:	O2N3C9H15 (1)
Stoich.:	A2B3C9D15 (1)
Weight, g/mol:	548.218346
ΔH_f, kcal/mol:	-52.42
Dipole, Da:	3.39
IP(EA), eV:	-9.13(0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@H]1CN(CC[C@H]1O)C2=CC=NN2

DOS

IR

Vibrations