Mrv1652306031606502D          

 23 22  0  0  0  0            999 V2000
   -2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  2  2  0  0  0  0
 21  2  1  0  0  0  0
 22  1  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043355

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)

> <INCHI_KEY>
AFDRCEOKCOUICI-UHFFFAOYSA-N

> <FORMULA>
C7H2F12O4

> <MOLECULAR_WEIGHT>
378.07

> <EXACT_MASS>
377.9761465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86195907966316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.942388252999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3939315154168517

> <JCHEM_PKA_STRONGEST_BASIC>
-4.691996543126506

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.01310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,8-dioxa-3H-perfluorooctanoic acid

$$$$