Geometry & MOs

Info

ID:	145151
PubChem CID:	53471124
Reduced:	IrNF6C13H19 (1)
Stoich.:	ABC6D13E19 (1)
Weight, g/mol:	300.097329
ΔH_f, kcal/mol:	-272.69
Dipole, Da:	31.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764458
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R)-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(CC(C1)C(F)(F)F)C2CCC(CN2)C(F)(F)F.[Ir]

DOS

IR

Vibrations