2-Hydroxydecanedioic acid.mol
  Mrv1652305261923542D          

 15 14  0  0  0  0            999 V2000
    3.2083    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -1.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022037

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
LPIOYESQKJFWPQ-UHFFFAOYSA-N

> <FORMULA>
C10H18O5

> <MOLECULAR_WEIGHT>
218.2469

> <EXACT_MASS>
218.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.383498888262327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxydecanedioic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3978631019999996

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.834206020743932

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.15977916410913

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7975287125165815

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
52.6352

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxysebacic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022037

> <GENERIC_NAME>
2-Hydroxydecanedioic acid

$$$$