Mrv0541 05061311092D          

  8  8  0  0  0  0            999 V2000
    0.7062   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -1.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032766

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(O)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8)

> <INCHI_KEY>
RUOZZXHSVNXNKB-UHFFFAOYSA-N

> <FORMULA>
C5H4O3

> <MOLECULAR_WEIGHT>
112.0835

> <EXACT_MASS>
112.016043994

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.718920914289223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxycyclopenta-2,4-dien-1-one

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-0.15023200133333328

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.444245165090596

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.786918059033601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.815521741386715

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
29.692699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxycyclopenta-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,3-Dihydroxy-2,4-cyclopentadien-1-one

> <CAS>
124902-00-7

$$$$