Geometry & MOs

Info

ID:	176960
PubChem CID:	76117559
Reduced:	P3C5H12O15 (1)
Stoich.:	A3B5C12D15 (1)
Weight, g/mol:	362.243265
ΔH_f, kcal/mol:	-797.17
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752867
Charge, e:	0

Chem-info

IUPAC name:

6-cyclohexyl-6-ethyl-1,2,2-trifluoro-3-pentylcyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C(C(C(=O)C(=O)OP(=O)(O)OP(=O)(O)O)O)(C(O)[P+](O)(O)O)O

DOS

IR

Vibrations