Mrv2104 02162409492D          

 15 15  0  0  0  0            999 V2000
    0.5304    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.8194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001289

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
GSFKEOSQCKWCLH-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9991048066025408

> <JCHEM_AVERAGE_POLARIZABILITY>
19.095548424272557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(sulfooxy)benzoic acid

> <JCHEM_LOGP>
1.1983847343333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.125478097027699

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6957594299758703

> <JCHEM_PKA_STRONGEST_BASIC>
-4.517435120762647

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$