Mrv2104 03172313542D          

 16 16  0  0  0  0            999 V2000
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8561    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
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002227

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
YKAVCSNFDHAGEG-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>
-1.9997019490382777

> <JCHEM_AVERAGE_POLARIZABILITY>
22.385582747379637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(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>
3.4744207305999066

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.130785168719112

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
53.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$