Mrv2104 03172209012D          

 12 12  0  0  0  0            999 V2000
    0.3572   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002395

> <DATABASE_NAME>
phytohub

> <SMILES>
NC1=CC=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

> <INCHI_KEY>
VSTZVCJQGSLNLL-UHFFFAOYSA-N

> <FORMULA>
C6H7NO4S

> <MOLECULAR_WEIGHT>
189.19

> <EXACT_MASS>
189.009578883

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999679931446095

> <JCHEM_AVERAGE_POLARIZABILITY>
16.224471850955467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminophenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
0.1422407955502486

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.890749488438573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9103730806498582

> <JCHEM_PKA_STRONGEST_BASIC>
2.5052670421808143

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
42.731100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminophenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$