Mrv1652306031607442D          

 21 21  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  4  0  0  0
 19  7  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044124

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC(O)=C(C=C1)N=C(O)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F7N2O2/c11-8(12,9(13,14)10(15,16)17)7(21)19-5-2-1-4(18)3-6(5)20/h1-3,20H,18H2,(H,19,21)

> <INCHI_KEY>
STPOJASQXPXVMS-UHFFFAOYSA-N

> <FORMULA>
C10H7F7N2O2

> <MOLECULAR_WEIGHT>
320.167

> <EXACT_MASS>
320.039574614

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64928652245137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanimidic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.874978729047371

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.135296692682612

> <JCHEM_PKA_STRONGEST_ACIDIC>
-20.85123421428654

> <JCHEM_PKA_STRONGEST_BASIC>
16.413423370270895

> <JCHEM_POLAR_SURFACE_AREA>
78.84

> <JCHEM_REFRACTIVITY>
58.7036

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluoro-

> <CAS>
847-51-8

$$$$