Mrv2104 03152310272D          

 18 18  0  0  0  0            999 V2000
   -0.0001    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8251    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
  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
M  END
> <DATABASE_ID>
PHUB002771

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(CC1=CC=C(O)C(OS(O)(=O)=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H10O8S/c10-6-2-1-5(3-7(11)9(12)13)4-8(6)17-18(14,15)16/h1-2,4,7,10-11H,3H2,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
WFPAKFYGSNYIII-UHFFFAOYNA-N

> <FORMULA>
C9H10O8S

> <MOLECULAR_WEIGHT>
278.23

> <EXACT_MASS>
278.009638456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0006307578807188

> <JCHEM_AVERAGE_POLARIZABILITY>
23.779958820038708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.2696398391406216

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.764794976955355

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.269466585390992

> <JCHEM_PKA_STRONGEST_BASIC>
-3.839647022484898

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
57.412400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$