Geometry & MOs

Info

ID:	229809
PubChem CID:	87569139
Reduced:	S2O3C16H22 (1)
Stoich.:	A2B3C16D22 (1)
Weight, g/mol:	535.113074
ΔH_f, kcal/mol:	-135.23
Dipole, Da:	3.64
IP(EA), eV:	-8.43(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)OCCC1(SCCCS1)CCC2=CC=C(C=C2)O

DOS

IR

Vibrations