FLF
  Mrv1718011201814092D          

 20 21  0  0  0  0            999 V2000
   -1.7565    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -0.2923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.1366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02266

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

> <INCHI_KEY>
LPEPZBJOKDYZAD-UHFFFAOYSA-N

> <FORMULA>
C14H10F3NO2

> <MOLECULAR_WEIGHT>
281.2299

> <EXACT_MASS>
281.066363184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.67040769730003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.2486029809999994

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.531634709985443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.878311076295253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1355613140048764

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.77410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flufenamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02266

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01442

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flufenamic acid

> <SYNONYMS>
acide flufénamique; ácido flufenámico; Acidum flufenamicum; Flufenamic acid

$$$$