Mrv2104 03212315462D          

 17 17  0  0  0  0            999 V2000
    1.3146   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.2274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002229

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
COVLBNYCVONHJL-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.23

> <EXACT_MASS>
262.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998454187096464

> <JCHEM_AVERAGE_POLARIZABILITY>
22.730225210946777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.6744441716666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1892246847757733

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.246507433531166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917611822110797

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
55.801500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[4-methoxy-3-(sulfooxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$