Geometry & MOs

Info

ID:	319228
PubChem CID:	126655379
Reduced:	NO2C9H15 (1)
Stoich.:	AB2C9D15 (1)
Weight, g/mol:	546.239082
ΔH_f, kcal/mol:	-74.61
Dipole, Da:	3.75
IP(EA), eV:	-8.65(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)/C=C/C(=O)C1CCCO1

DOS

IR

Vibrations