Mrv1572004191603122D          

 29 31  0  0  0  0            999 V2000
    2.5517    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -3.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.9759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
CHEM011264

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OC1=C(\N=N\C2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O5S.Na/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/b22-21+;

> <INCHI_KEY>
ZQWICJYATMSSSD-QUABFQRHSA-N

> <FORMULA>
C20H14N2NaO5S

> <MOLECULAR_WEIGHT>
417.39

> <EXACT_MASS>
417.05156343

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.527272178724004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.9358747802745175

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.036943840807486

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4350279940154484

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6675257904255685

> <JCHEM_POLAR_SURFACE_AREA>
119.55000000000001

> <JCHEM_REFRACTIVITY>
107.86169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1)

> <CAS>
2538-85-4

$$$$