Geometry & MOs

Info

ID:	405897
PubChem CID:	135075896
Reduced:	NSF3O4H18C19 (1)
Stoich.:	ABC3D4E18F19 (1)
Weight, g/mol:	420.121829
ΔH_f, kcal/mol:	-238.75
Dipole, Da:	4.49
IP(EA), eV:	-9.68(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-methoxy-2-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

C1C=CCC2(C1(CC=CC2)C#N)OCC3=CC=CC=C3OS(=O)(=O)C(F)(F)F

DOS

IR

Vibrations