573
  Mrv0541 02231214472D          

 18 19  0  0  1  0            999 V2000
    2.3645   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00573

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenoprofen

> <SYNONYMS>
Feneprofen calcium salt dihydrate; Fenoprofen calcium; Fenoprofen calcium hydrate

> <BRANDS>
Nalfon

> <CHEMICAL_FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.2699

> <EXACT_MASS>
242.094294314

> <IUPAC_NAME>
2-(3-phenoxyphenyl)propanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N

> <SMILES>
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.65

> <ALOGPS_LOGS>
-3.5

> <JCHEM_POLARIZABILITY>
25.3

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
68.18

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

$$$$