Geometry & MOs

Info

ID:	441776
PubChem CID:	135244343
Reduced:	ClC11H19 (1)
Stoich.:	AB11C19 (1)
Weight, g/mol:	606.135823
ΔH_f, kcal/mol:	-22.27
Dipole, Da:	3.03
IP(EA), eV:	-9.91(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R)-2-(3-ethylbicyclo[3.2.1]octane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCC(C)(C)/C=C\C(C=CC)Cl

DOS

IR

Vibrations