Geometry & MOs

Info

ID:	133831
PubChem CID:	51597067
Reduced:	F3O3N4H15C16 (1)
Stoich.:	A3B3C4D15E16 (1)
Weight, g/mol:	411.263425
ΔH_f, kcal/mol:	-217.69
Dipole, Da:	3.57
IP(EA), eV:	-8.69(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-[(3R)-1-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-3-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C[C@@H](CC2=O)NC(=O)C3=NNC(=C3)C(F)(F)F

DOS

IR

Vibrations