Mrv1909 07252219132D          

 13 12  0  0  0  0            999 V2000
    0.3590   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  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
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16857

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

> <INCHI_KEY>
ZDPHROOEEOARMN-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.295

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
23.72636853637946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.033739452666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.0786

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16857

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Undecanoic acid

> <SYNONYMS>
Hendecanoic acid; Undecanoate; Undecoic acid; Undecylic acid

$$$$