Mrv0541 12021206382D          

 27 29  0  0  0  0            999 V2000
    0.9429   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -8.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -8.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -8.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -9.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -9.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150  -10.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -4.4589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440  -10.6464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -8.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -9.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315  -11.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584  -11.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 18 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
  4 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
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 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028132

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

> <INCHI_KEY>
KEYWXKLGZZGHMT-ISLYRVAYSA-N

> <FORMULA>
C16H12N2O7S2

> <MOLECULAR_WEIGHT>
408.406

> <EXACT_MASS>
408.008592128

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94325863024973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.7246329690416761

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3942775286324034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021717481795752

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913006856786501

> <JCHEM_POLAR_SURFACE_AREA>
153.68999999999997

> <JCHEM_REFRACTIVITY>
100.05309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid

> <CAS>
5859-11-0

> <SYNONYMS>
6-hydroxy-5-[(4-sulfophenyl)azo]naphthalene-2-sulfonic acid

$$$$