Mrv2104 03172313562D          

 16 16  0  0  0  0            999 V2000
   -1.4182   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    3.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -1.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -1.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002286

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
IQWLPDPKVFZEOK-UHFFFAOYSA-N

> <FORMULA>
C9H10O6S

> <MOLECULAR_WEIGHT>
246.23

> <EXACT_MASS>
246.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997017838482543

> <JCHEM_AVERAGE_POLARIZABILITY>
22.123363475358563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.276684102333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.47466124200516

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.074403909033981

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
53.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$