Mrv0541 02241201182D          

 15 14  0  0  0  0            999 V2000
    9.2913   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8636   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2926   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7215   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010727

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)

> <INCHI_KEY>
DZHSPYMHDVROSM-UHFFFAOYSA-N

> <FORMULA>
C12H22O3

> <MOLECULAR_WEIGHT>
214.3013

> <EXACT_MASS>
214.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.39697261637405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxododecanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.8110247563333335

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
59.3728

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxododecanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010727

> <GENERIC_NAME>
3-Oxododecanoic acid

$$$$