Mrv2104 06072104342D          

 13 13  0  0  0  0            999 V2000
    3.5220    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001861

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
UBXDWYFLYYJQFR-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>
-1.001003417354628

> <JCHEM_AVERAGE_POLARIZABILITY>
16.79672354233999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.8660268150000002

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.766838011092101

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9282695444090763

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857231269035329

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
43.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$