Geometry & MOs

Info

ID:	319286
PubChem CID:	126655538
Reduced:	NC3H4 (4)
Stoich.:	AB3C4 (4)
Weight, g/mol:	517.18738
ΔH_f, kcal/mol:	70.99
Dipole, Da:	1.4
IP(EA), eV:	-8.26(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C=CC(=N2)NCCN

DOS

IR

Vibrations