Mrv0541 05061307052D          

 28 30  0  0  0  0            999 V2000
    3.3682   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.2964    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
  5  3  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  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 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027605

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+

> <INCHI_KEY>
UDCKXEFJOHLCKM-VHEBQXMUSA-N

> <FORMULA>
C16H13N3O7S2

> <MOLECULAR_WEIGHT>
423.42

> <EXACT_MASS>
423.019491165

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81010826788114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
0.29313693444481154

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.827902662490245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8939813369782987

> <JCHEM_PKA_STRONGEST_BASIC>
2.036358140831304

> <JCHEM_POLAR_SURFACE_AREA>
179.70999999999998

> <JCHEM_REFRACTIVITY>
104.75349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid

> <CAS>
2203-16-9

$$$$