Mrv2104 11052321332D          

 17 17  0  0  0  0            999 V2000
   -0.9962    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.7253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001383

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
QAWYVDUSIDSFJS-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>
-0.9948756098645991

> <JCHEM_AVERAGE_POLARIZABILITY>
23.418954135907505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-hydroxy-5-(sulfooxy)phenyl]propanoic acid

> <JCHEM_LOGP>
0.9731187806666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.256507643728242

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2433266750103025

> <JCHEM_PKA_STRONGEST_BASIC>
-6.03553276976076

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
55.92020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-hydroxy-5-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$