Mrv2104 06072104312D          

 18 18  0  0  0  0            999 V2000
    1.7860    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -0.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001171

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+

> <INCHI_KEY>
PZPATWACAAOHTJ-HWKANZROSA-N

> <FORMULA>
C10H10O7S

> <MOLECULAR_WEIGHT>
274.24

> <EXACT_MASS>
274.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999891189696685

> <JCHEM_AVERAGE_POLARIZABILITY>
24.618891951368088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
1.1995363263333336

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0367185482657737

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.247037321131993

> <JCHEM_PKA_STRONGEST_BASIC>
-4.920485309517196

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
61.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$