Mrv2104 06072104212D          

 12 12  0  0  0  0            999 V2000
   -1.5511   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -3.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.4623    0.0000 O   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
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000303

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
LNTHITQWFMADLM-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>
-1.008070361493976

> <JCHEM_AVERAGE_POLARIZABILITY>
14.74978122358532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.720132759

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.044962714429534

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9415641190048674

> <JCHEM_PKA_STRONGEST_BASIC>
-6.048647901640676

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
39.256899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galop

> <JCHEM_VEBER_RULE>
0

$$$$