
  Mrv0541 02231220302D          

 12 12  0  0  0  0            999 V2000
   17.9689   -5.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   -6.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2544   -6.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5400   -6.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5400   -5.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2544   -5.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2544   -4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5400   -3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   -3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2544   -7.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6835   -6.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   -6.7714    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
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000452

> <DATABASE_NAME>
M2MDB

> <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>
170.1195

> <EXACT_MASS>
170.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.749252353488778

> <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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.044962714429534

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9415641190048674

> <JCHEM_PKA_STRONGEST_BASIC>
-6.048647901640675

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.2569

> <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

$$$$
