548
  Mrv0541 02231214462D          

 13 12  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00548

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azelaic Acid

> <SYNONYMS>
Anchoic acid; Azalaic Acid; Azelainic acid; Heptanedicarboxylic acid; Lepargylic acid; n-Nonanedioic acid; Nonanedioic acid

> <BRANDS>
Azelex; Emerox 1110; Emerox 1144; Emery's L-110; Finacea; Finevin; Skinoren

> <CHEMICAL_FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <IUPAC_NAME>
nonanedioic acid

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <SMILES>
OC(=O)CCCCCCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
4.98

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.82

> <ALOGPS_LOGS>
-1.9

> <JCHEM_POLARIZABILITY>
20.5

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.54

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

$$$$