Mrv0541 02241212592D          

 21 23  0  0  0  0            999 V2000
   -0.3051    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -1.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -1.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    1.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    1.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 13  3  1  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  2  0  0  0  0
 10 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017920

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)

> <INCHI_KEY>
JFJWMFPFMLRLMI-UHFFFAOYSA-N

> <FORMULA>
C13H8O8

> <MOLECULAR_WEIGHT>
292.1978

> <EXACT_MASS>
292.021917232

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.29680585925856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.4143267856666668

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.685074288983295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9120313762904333

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732237543344348

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
67.03070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017920

> <GENERIC_NAME>
Brevifolincarboxylic acid

$$$$