Geometry & MOs

Info

ID:	433219
PubChem CID:	135173356
Reduced:	N2O4C27H30 (1)
Stoich.:	A2B4C27D30 (1)
Weight, g/mol:	454.153798
ΔH_f, kcal/mol:	-81.38
Dipole, Da:	4.93
IP(EA), eV:	-9.19(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1-methylsulfanylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

Drug info:

PubChemData

Smile

CC(C)(CC1=C(C=CC(=C1)COC2=COC(=CC2=O)CN3CCC4=CC=CC=C4C3)C=O)N

DOS

IR

Vibrations