Mrv1652306031609502D          

 24 26  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868   -1.6500    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  2  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045943

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)

> <INCHI_KEY>
RGUIKQRAZCQMBM-UHFFFAOYSA-N

> <FORMULA>
C17H11F3N2O2

> <MOLECULAR_WEIGHT>
332.282

> <EXACT_MASS>
332.077262091

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.93166144400829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.9172230959857375

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.75462453992026

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.804817608991227

> <JCHEM_PKA_STRONGEST_BASIC>
5.891564710496114

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
81.69540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Floctafenic acid

> <CAS>
36783-34-3

$$$$