Geometry & MOs

Info

ID:	174722
PubChem CID:	75806497
Reduced:	FSN3O5C18H21 (1)
Stoich.:	ABC3D5E18F21 (1)
Weight, g/mol:	416.124646
ΔH_f, kcal/mol:	-183.65
Dipole, Da:	8.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782472
Charge, e:	-1

Chem-info

IUPAC name:

7-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC(=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2CNC3CCC(CC3C2=O)F)[O-]

DOS

IR

Vibrations