Mrv0541 02241217492D          

 20 21  0  0  0  0            999 V2000
   -2.7550   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -5.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -4.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -4.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -4.2134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -5.0384    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
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031261

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC(O)=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)

> <INCHI_KEY>
MHKGJUOEEHNBLE-UHFFFAOYSA-N

> <FORMULA>
C12H10N2O5S

> <MOLECULAR_WEIGHT>
294.283

> <EXACT_MASS>
294.03104213

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.113183488718878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.8871477197065272

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.543230465433636

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.561638461952296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37229666884133483

> <JCHEM_POLAR_SURFACE_AREA>
119.55000000000001

> <JCHEM_REFRACTIVITY>
74.96129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[(2,4-Dihydroxyphenyl)azo]benzenesulfonic acid

> <CAS>
2050-34-2

$$$$