Geometry & MOs

Info

ID:	324425
PubChem CID:	126677654
Reduced:	O2N3C16H21 (1)
Stoich.:	A2B3C16D21 (1)
Weight, g/mol:	546.239082
ΔH_f, kcal/mol:	-23.36
Dipole, Da:	5.01
IP(EA), eV:	-8.25(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@@H]1CN(CCC1O)C2=NN(C=C2)CC3=CC=CC=C3

DOS

IR

Vibrations