Mrv1572004221604012D          

 26 24  0  0  0  0            999 V2000
   -1.5015   -2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.4737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.2987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -0.7592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -1.5842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -0.0448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -0.8698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    0.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.1553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    1.3842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.5592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    2.0987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    1.2737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    3.1151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    2.8131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    1.9881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    0.0000    0.0000 N   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  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23  8  1  0  0  0  0
 24  1  2  0  0  0  0
 25  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012148

> <DATABASE_NAME>
chemdb

> <SMILES>
N.OC(=O)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/C8HF15O2.H3N/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);1H3

> <INCHI_KEY>
YOALFLHFSFEMLP-UHFFFAOYSA-N

> <FORMULA>
C8H4F15NO2

> <MOLECULAR_WEIGHT>
431.101

> <EXACT_MASS>
431.000250818

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.387678015067845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadecafluorooctanoic acid amine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.11283921

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.198616756154693

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.66190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorooctanoic acid amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

> <CAS>
3825-26-1

> <SYNONYMS>
amino 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate; ammonium pentadecafluorooctanoate; Ammonium Perfluorooctanoate (APFO); PFOA, ammonium salt

$$$$