Mrv0541 08291400292D          

 28 27  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
    2.8875    3.5724    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
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    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
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    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  2  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  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25  9  1  0  0  0  0
 26  9  1  0  0  0  0
 27  1  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4001

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

> <INCHI_KEY>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

> <FORMULA>
C9HF17O2

> <MOLECULAR_WEIGHT>
464.0759

> <EXACT_MASS>
463.970508761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63308101749441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecafluorononanoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.813481924333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.505852555416397

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.32990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorononanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4001

> <NAME>
Perfluorononanoic acid

> <CAS>
375-95-1

> <SYNONYMS>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoic acid; Heptadecafluornonansaeure; Heptadekafluornonansaeure; Perfluornonansaeure; Perfluoro-N-nonanoic acid; Perfluorononan-1-oic acid; Perfluorononanoate; PFNA

> <TYPES>
Organic Compound; Organofluoride; Pollutant; Synthetic Compound

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