Mrv2104 05092309122D          

 11 11  0  0  0  0            999 V2000
   -0.0669    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000293

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00024310157255548055

> <JCHEM_AVERAGE_POLARIZABILITY>
13.869841919789986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxybenzoic acid

> <JCHEM_LOGP>
1.0236980806666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.285381966170803

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6141076332493496

> <JCHEM_PKA_STRONGEST_BASIC>
-5.714022330881937

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$