Mrv2104 03152310202D          

 19 19  0  0  0  0            999 V2000
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2061    0.0000 C   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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  8 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 16  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002769

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(CC(O)C(O)=O)C=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O8S/c1-17-8-3-2-6(4-7(11)10(12)13)5-9(8)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
QOYSEFLGVZYPQO-UHFFFAOYNA-N

> <FORMULA>
C10H12O8S

> <MOLECULAR_WEIGHT>
292.26

> <EXACT_MASS>
292.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999256388317432

> <JCHEM_AVERAGE_POLARIZABILITY>
25.681252279102058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.7191120595641063

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8717564563847366

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1744681136332003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8401218463618476

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
61.89470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$