Mrv2104 03172313432D          

 17 17  0  0  0  0            999 V2000
   -0.3350   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -0.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.5857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.4105    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002801

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C9H10O7S/c10-8(5-9(11)12)6-2-1-3-7(4-6)16-17(13,14)15/h1-4,8,10H,5H2,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
UZEDPNPNHRAITH-UHFFFAOYNA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.23

> <EXACT_MASS>
262.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997875324913563

> <JCHEM_AVERAGE_POLARIZABILITY>
22.955873969802088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.7531105636164113

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3274657366704807

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.156534652663924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2059392402199216

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
55.30080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$