Mrv2104 03222311072D          

 16 16  0  0  0  0            999 V2000
    2.1434   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001921

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
ZQTJTTSZJNFQGJ-UHFFFAOYSA-N

> <FORMULA>
C8H8O7S

> <MOLECULAR_WEIGHT>
248.21

> <EXACT_MASS>
247.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0006295066138606

> <JCHEM_AVERAGE_POLARIZABILITY>
21.111624354812506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid

> <JCHEM_LOGP>
1.1785501156666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.064622294342137

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3575815891937606

> <JCHEM_PKA_STRONGEST_BASIC>
-4.421460085600957

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
51.3192

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$