861
  Mrv0541 02231215032D          

 18 19  0  0  0  0            999 V2000
    5.6655    0.5404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00861

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diflunisal

> <BRANDS>
Adomal; Difludol; Dolisal; Dolobid; Dolobil; Dolobis; Flovacil; Fluniget; Fluodonil; Flustar

> <CHEMICAL_FORMULA>
C13H8F2O3

> <MOLECULAR_WEIGHT>
250.1976

> <EXACT_MASS>
250.044150532

> <IUPAC_NAME>
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
12.68

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.91

> <ALOGPS_LOGS>
-3.5

> <JCHEM_POLARIZABILITY>
22.29

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.86

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

$$$$