Mrv0541 02241219542D          

 21 21  0  0  0  0            999 V2000
   -0.7143    3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.6827    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
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023048

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+

> <INCHI_KEY>
PMKQSEYPLQIEAY-DUXPYHPUSA-N

> <FORMULA>
C13H12O8

> <MOLECULAR_WEIGHT>
296.2296

> <EXACT_MASS>
296.05321736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.853398909837985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.3131186466666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.010506366272061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.070120323000287

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283762288194251

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
68.40470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-Malic acid caffeate

> <CAS>
53755-04-7

$$$$