1050
  Mrv0541 02231215122D          

 15 15  0  0  1  0            999 V2000
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01050

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ibuprofen

> <SYNONYMS>
Ibuprophen; P-Isobutylhydratropic Acid; Para-Isobutylhydratropic Acid

> <BRANDS>
Actiprofen; Adran; Advil; Advil Liqui-Gels; Amersol; Amibufen; Anco; Andran; Anflagen; Apo-Ibuprofen; Apsifen; Apsifen-F; Artril 300; Bluton; Brufanic; Brufen; Brufort; Buburone; Butylenin; Cap-Profen; Children's Advil; Children's Elixsure; Children's Ibuprofen; Children's Motrin; Codral; Dolgirid; Dolgit; Dolo-Dolgit; Dolocyl; Ebufac; Epobron; Femadon; Fenbid Spansule; Haltran; Ibu; Ibu-Attritin; Ibu-Slo; Ibu-Tab; Ibu-Tab 200; Ibufen; Ibumetin; Ibuprin; Ibuprocin; Ibuprohm; Ibutid; Ifen; Inabrin; Inoven; Junior Strength Advil; Junior Strength Ibuprofen; Junior Strength Motrin; Lamidon; Lebrufen; Lidifen; Liptan; Medipren; Midol; Midol 200; Motrin; Mynosedin; Napacetin; NeoProfen; Nobfelon; Nobfen; Nobgen; Novogent N; Novoprofen; Nuprin; Nurofen; Pantrop; Paxofen; Pedia-Profen; Pediaprofen; Pediatric Advil; Profen; Rafen; Rebugen; Roidenin; Rufen; Seclodin; Suspren; Tab-Profen; Tabalon; Trendar; Urem

> <CHEMICAL_FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <IUPAC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.5

> <JCHEM_LOGP>
3.84

> <ALOGPS_LOGS>
-3.5

> <JCHEM_POLARIZABILITY>
23.76

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.73

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

$$$$