Mrv0541 05061310022D          

 23 25  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031262

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(\N=N/C2=CC=C(C=C2)S(O)(=O)=O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17-

> <INCHI_KEY>
RDUJRVXKAIVTDH-ZCXUNETKSA-N

> <FORMULA>
C16H12N2O4S

> <MOLECULAR_WEIGHT>
328.342

> <EXACT_MASS>
328.051777572

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.91797152777651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.1887527404951097

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.83551594914739

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.27108669465996

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5624674078374751

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
89.43060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(Z)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulfonic acid

> <CAS>
573-89-7

$$$$