Mrv0541 05061311572D          

 26 26  0  0  0  0            999 V2000
   -3.2529   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    6.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    5.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    2.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    3.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    4.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    2.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033741

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+

> <INCHI_KEY>
OUWOVSUGDPWIBY-DUXPYHPUSA-N

> <FORMULA>
C15H14O11

> <MOLECULAR_WEIGHT>
370.2651

> <EXACT_MASS>
370.05361129

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.647450538137505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.3889141619999997

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.307531128476228

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8680808650348317

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5894545120764745

> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996

> <JCHEM_REFRACTIVITY>
80.49159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-Caffeoylhydroxycitric acid

> <CAS>
62345-87-3

$$$$