Mrv0541 08131209212D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  1  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000858

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(O)C=CC=C(C(O)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1

> <INCHI_KEY>
INCSWYKICIYAHB-WDSKDSINSA-N

> <FORMULA>
C7H8O4

> <MOLECULAR_WEIGHT>
156.136

> <EXACT_MASS>
156.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.153567461182803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.7711846666666665

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.379140612976649

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121088015245092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.351772837635524

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
38.5614

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20009

> <GENERIC_NAME>
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate

$$$$