Mrv1572004221603262D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016967

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(O)C(=CC(Cl)=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)

> <INCHI_KEY>
YCTAOQGPWNTYJE-UHFFFAOYSA-N

> <FORMULA>
C6H6ClNO4S

> <MOLECULAR_WEIGHT>
223.63

> <EXACT_MASS>
222.9706066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.717856077155936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-5-chloro-2-hydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
1.0534969713242772

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.952364399467667

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.0466120594038495

> <JCHEM_PKA_STRONGEST_BASIC>
2.7126954853396352

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
48.1666

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-5-chloro-2-hydroxybenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Amino-4-chloro-1-phenol-2-sulfonic acid

> <CAS>
88-23-3

> <SYNONYMS>
3-amino-5-chloro-2-hydroxybenzenesulphonic acid

$$$$