Mrv0541 02241215092D          

 13 13  0  0  0  0            999 V2000
   -0.0409    1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000663

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3

> <INCHI_KEY>
FBSFWRHWHYMIOG-UHFFFAOYSA-N

> <FORMULA>
C8H8O5

> <MOLECULAR_WEIGHT>
184.1461

> <EXACT_MASS>
184.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.989594332030514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.0660268150000003

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.28473106210496

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.11257127415201

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548864242832058

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
44.025999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl gallate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000663

> <GENERIC_NAME>
Methyl gallate

$$$$