Mrv2104 03172314422D          

 16 16  0  0  0  0            999 V2000
    1.4290    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002808

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
KAIXMDKRVHGWDK-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>
-2.000566261505416

> <JCHEM_AVERAGE_POLARIZABILITY>
20.865848161270527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(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>
3.0646309855417595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.357479044305295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413727687104068

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
51.3192

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$