Geometry & MOs

Info

ID:	127661
PubChem CID:	51010499
Reduced:	O2F6H20C25 (1)
Stoich.:	A2B6C20D25 (1)
Weight, g/mol:	168.11503
ΔH_f, kcal/mol:	-276.75
Dipole, Da:	3.6
IP(EA), eV:	-9.95(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,4R)-3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1=C([C@@H]2C[C@@H]1C=C2)C(F)(F)F)(C3=C([C@H]4C[C@@H]3C=C4)C(F)(F)F)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations