Mrv2104 06072104312D          

 18 18  0  0  1  0            999 V2000
    2.4212    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    3.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    4.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    3.0020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001592

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
QZIYZVFIROFZCV-UHFFFAOYSA-N

> <FORMULA>
C10H12O7S

> <MOLECULAR_WEIGHT>
276.26

> <EXACT_MASS>
276.0303739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997585148141754

> <JCHEM_AVERAGE_POLARIZABILITY>
24.942346177296788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
1.1190128366666663

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.382995872676559

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1326724306635874

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917150632510777

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
60.40250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$