Geometry & MOs

Info

ID:	432633
PubChem CID:	135172769
Reduced:	O3N4C32H32 (1)
Stoich.:	A3B4C32D32 (1)
Weight, g/mol:	496.208611
ΔH_f, kcal/mol:	-3.98
Dipole, Da:	6.9
IP(EA), eV:	-8.28(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-[N-methyl-4-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone

Drug info:

PubChemData

Smile

CN(CC(=O)N1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O)C5=CC6=C(C=C5)C7=CC=CC=C7O6

DOS

IR

Vibrations