Mrv1652309272007482D          

 13 12  0  0  0  0            999 V2000
10024.557510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.274810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.988510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.704210024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.419810024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.133410024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.849110024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.842710024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.127610024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.412810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.983110024.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910025.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000700

> <DATABASE_NAME>
foodb

> <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>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.726368536377556

> <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_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.078599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000700

> <GENERIC_NAME>
Undecanoic acid

$$$$