Undecanoic acid.mol
  Mrv1652305271900312D          

 15 14  0  0  0  0            999 V2000
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    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
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022300

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
LWBHHRRTOZQPDM-UHFFFAOYSA-N

> <FORMULA>
C11H20O4

> <MOLECULAR_WEIGHT>
216.2741

> <EXACT_MASS>
216.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.739435290762287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecanedioic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.7134976876666665

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
55.744

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022300

> <GENERIC_NAME>
Undecanedioic acid

$$$$