Mrv2104 01272315542D          

 13 13  0  0  1  0            999 V2000
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002087

> <DATABASE_NAME>
phytohub

> <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>
184.147

> <EXACT_MASS>
184.037173358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07165500580460307

> <JCHEM_AVERAGE_POLARIZABILITY>
16.98876383133308

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.284731062104964

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.112571274152007

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548864242832057

> <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

$$$$