Geometry & MOs

Info

ID:	319219
PubChem CID:	126655347
Reduced:	ON3C8H13 (1)
Stoich.:	AB3C8D13 (1)
Weight, g/mol:	586.195166
ΔH_f, kcal/mol:	-14.5
Dipole, Da:	3.53
IP(EA), eV:	-9.32(0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CCN(C1)C2=CC=NN2)O

DOS

IR

Vibrations