Mrv2104 03222314002D          

 17 17  0  0  0  0            999 V2000
    1.6872    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.1757    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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002853

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+

> <INCHI_KEY>
YUQSZTOOHLGKGG-ZZXKWVIFNA-N

> <FORMULA>
C12H14O5

> <MOLECULAR_WEIGHT>
238.239

> <EXACT_MASS>
238.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003978115518433254

> <JCHEM_AVERAGE_POLARIZABILITY>
24.373403507710464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.8913113736666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618717314068762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398618185660007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686917101118624

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.06470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$