Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
   18.4535  -18.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3231  -18.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3883  -18.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0120  -19.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7647  -19.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8404  -18.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9362  -18.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0558  -18.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7209  -18.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8009  -17.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9758  -17.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023423

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)

> <INCHI_KEY>
CHTHALBTIRVDBM-UHFFFAOYSA-N

> <FORMULA>
C6H4O5

> <MOLECULAR_WEIGHT>
156.093

> <EXACT_MASS>
156.005873238

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.046469592857386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2,5-dicarboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.26865939966666663

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.849455376352089

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.6183288380633245

> <JCHEM_PKA_STRONGEST_BASIC>
11.109116533631033

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
32.838800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-furandicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023423

> <GENERIC_NAME>
2,5-Furandicarboxylic acid

$$$$