Mrv1652306031606502D          

 23 22  0  0  0  0            999 V2000
    1.2375    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
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    5.7158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  8  1  0  0  0  0
 22  2  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043358

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)

> <INCHI_KEY>
LRWIIEJPCFNNCZ-UHFFFAOYSA-N

> <FORMULA>
C8H3F13O2

> <MOLECULAR_WEIGHT>
378.089

> <EXACT_MASS>
377.992545456

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.14908122047077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.344830796666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.811102267282827

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0374714563861929

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.54310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-

> <CAS>
53826-12-3

$$$$