Geometry & MOs

Info

ID:	319254
PubChem CID:	126655439
Reduced:	SO2N4C15H20 (1)
Stoich.:	AB2C4D15E20 (1)
Weight, g/mol:	534.202696
ΔH_f, kcal/mol:	-13.07
Dipole, Da:	6.67
IP(EA), eV:	-8.21(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1CCN(C1)C2=NN(C=C2)CC3=CC=CC=C3

DOS

IR

Vibrations