Mrv2104 06072104242D          

 16 16  0  0  0  0            999 V2000
   -2.7107   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000594

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+

> <INCHI_KEY>
RMPWEBYRPJQKNT-ZZXKWVIFSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.196

> <EXACT_MASS>
222.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0036466211187975

> <JCHEM_AVERAGE_POLARIZABILITY>
21.577628795288042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.689731636

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398711149616759

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5191941612554594

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954732444560504

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
55.89450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$