Mrv1652306031605582D          

 24 23  0  0  0  0            999 V2000
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8579    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
   -2.4750   -2.8579    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
   -3.3000   -2.0329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -3.6829    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
   -0.1105   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.0329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.6829    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
   -0.5230   -2.5559    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
    0.3020   -1.1270    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
   -4.5375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -2.1434    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
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  1  2  0  0  0  0
 22  1  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042569

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7HF13O4/c8-2(9,1(21)22)4(12,13)23-5(14,15)3(10,11)6(16,17)24-7(18,19)20/h(H,21,22)

> <INCHI_KEY>
UMLMPDSCOPWCHK-UHFFFAOYSA-N

> <FORMULA>
C7HF13O4

> <MOLECULAR_WEIGHT>
396.06

> <EXACT_MASS>
395.966724631

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.869361428917323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.394420043

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3461236639801077

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818922212909893

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.92920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,8-dioxa-3H-perfluorononanoic acid (DONA)

$$$$