Geometry & MOs

Info

ID:	405896
PubChem CID:	135075895
Reduced:	ClN2O2H13C17 (1)
Stoich.:	AB2C2D13E17 (1)
Weight, g/mol:	413.090864
ΔH_f, kcal/mol:	-9.57
Dipole, Da:	5.22
IP(EA), eV:	-9.66(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(8a-cyano-1,4,5,8-tetrahydronaphthalen-4a-yl)oxymethyl]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

C1CN(C(C2=C1C=CC(=C2)Cl)C#N)C(=O)OC3=CC=CC=C3

DOS

IR

Vibrations