Mrv2104 06072104282D          

 12 12  0  0  0  0            999 V2000
   -0.4125   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    0.0004    0.0000 O   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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001129

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)

> <INCHI_KEY>
IBHWREHFNDMRPR-UHFFFAOYSA-N

> <FORMULA>
C7H6O5

> <MOLECULAR_WEIGHT>
170.12

> <EXACT_MASS>
170.021523293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0011364656344404

> <JCHEM_AVERAGE_POLARIZABILITY>
14.657401035337196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxybenzoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.0201327589999996

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94055095809292

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9549562512491658

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466121618950358

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.2569

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$