BRC
  Mrv0541 02231216112D          

 15 14  0  0  0  0            999 V2000
   -4.0710    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    0.1832    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02405

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

> <INCHI_KEY>
YYKBWYBUCFHYPR-UHFFFAOYSA-N

> <FORMULA>
C12H23BrO2

> <MOLECULAR_WEIGHT>
279.214

> <EXACT_MASS>
278.088142627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
29.299251756081503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-bromododecanoic acid

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.5817166196666665

> <ALOGPS_LOGS>
-5.30

> <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>
66.6428

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02405

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Bromododecanoic Acid

$$$$