Mrv2104 06072104302D          

 18 18  0  0  0  0            999 V2000
   -1.6292   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.3273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3  7  1  0  0  0  0
  7 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
  4 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001436

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
UMCDODPBPQMWQP-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>
-1.9997585161155065

> <JCHEM_AVERAGE_POLARIZABILITY>
25.133654707515255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
1.1190128366666663

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.382993714196897

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.181845359710304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918530632378048

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
60.40250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$