Mrv2104 03152310242D          

 18 18  0  0  0  0            999 V2000
   -0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0311    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
  7 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002770

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
BADOAFZCCPOBHF-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>
-2.0007081880412176

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98562926055049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.295997370894015

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7647898746707447

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3180640957251257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8480239845798523

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
57.412400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$