Geometry & MOs

Info

ID:	229838
PubChem CID:	87569334
Reduced:	SO3N4F6H16C25 (1)
Stoich.:	AB3C4D6E16F25 (1)
Weight, g/mol:	507.138146
ΔH_f, kcal/mol:	-277.08
Dipole, Da:	5.86
IP(EA), eV:	-9.54(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-N-(2-pyridin-4-ylethyl)-1H-isoindole-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(C3=C4C(=C(C=C3)C5=NC(=O)ON5)C=CC=N4)OCC(F)(F)F

DOS

IR

Vibrations