Geometry & MOs

Info

ID:	319325
PubChem CID:	126655656
Reduced:	ON3C8H9 (1)
Stoich.:	AB3C8D9 (1)
Weight, g/mol:	462.181567
ΔH_f, kcal/mol:	11.74
Dipole, Da:	2.42
IP(EA), eV:	-9.69(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(CNC1=O)C2=CC=NN2

DOS

IR

Vibrations