Mrv1652310041917452D          

 14 14  0  0  0  0            999 V2000
   -0.6250    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  2  0  0  0  0
  4  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012004

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

> <INCHI_KEY>
VFPFQHQNJCMNBZ-UHFFFAOYSA-N

> <FORMULA>
C9H10O5

> <MOLECULAR_WEIGHT>
198.174

> <EXACT_MASS>
198.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.084336058434445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.4228347696666663

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285099370522756

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.11005930851721

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548889272896791

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
48.7746

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl gallate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012004

> <GENERIC_NAME>
Ethyl gallate

$$$$