Mrv1572004251605262D          

 25 26  0  0  0  0            999 V2000
    5.0013    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
    4.2868    0.8250    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
    4.2868    2.4750    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
    5.0013    2.0625    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
    3.5724    1.2375    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
    3.5724    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
    2.8579    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1283    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 23  7  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  CHG  2  17  -1  25   1
M  END
> <DATABASE_ID>
CHEM008929

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=C(C=C(C=C1)S([O-])(=O)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O8S2.Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13;/h1-6H,(H,17,18,19)(H,20,21,22);/q;+1/p-1

> <INCHI_KEY>
NRPIKZANENIUOM-UHFFFAOYSA-M

> <FORMULA>
C14H7NaO8S2

> <MOLECULAR_WEIGHT>
390.31

> <EXACT_MASS>
389.94800381

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71745024664955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 9,10-dioxo-7-sulfo-9,10-dihydroanthracene-2-sulfonate

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
1.2805195079999998

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.490206693868994

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.273349788371296

> <JCHEM_PKA_STRONGEST_BASIC>
-7.371296260462742

> <JCHEM_POLAR_SURFACE_AREA>
145.71

> <JCHEM_REFRACTIVITY>
81.27429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,10-Dihydro-9,10-dioxoanthracene-2,7-disulphonic acid, sodium salt

> <CAS>
10017-59-1

$$$$