Mrv2104 02142308372D          

 13 13  0  0  0  0            999 V2000
   -1.1607    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    1.3054    0.0000 C   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
  4  7  1  0  0  0  0
  1 10  1  0  0  0  0
  6 12  1  0  0  0  0
  2 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003094

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC(O)=C1O)C(O)=O

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

> <INCHI_KEY>
KWCCUYSXAYTNKA-UHFFFAOYSA-N

> <FORMULA>
C8H8O5

> <MOLECULAR_WEIGHT>
184.147

> <EXACT_MASS>
184.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010344184637341123

> <JCHEM_AVERAGE_POLARIZABILITY>
16.779839619563468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-methoxybenzoic acid

> <JCHEM_LOGP>
0.8660268150000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.586317636220366

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9367666205476275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912980276445279

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
43.739200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-O-methylgallic acid

> <JCHEM_VEBER_RULE>
0

$$$$