Mrv1652306031609242D          

 20 21  0  0  0  0            999 V2000
    0.7145    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
    1.4289    0.8250    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
    0.7145    1.2375    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
    2.1434    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
    2.8579    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    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  3  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  CHG  2  12   1  17  -1
M  END
> <DATABASE_ID>
CHEM045541

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C([N+]#N)C2=C(C=C(C=C2)N(=O)=O)C(=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H-,14,17,18,19)

> <INCHI_KEY>
CCFWJWRQXDDAEJ-UHFFFAOYSA-N

> <FORMULA>
C10H5N3O6S

> <MOLECULAR_WEIGHT>
295.23

> <EXACT_MASS>
294.989906067

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
24.70165534033046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diazyn-1-ium-1-yl)-3-hydroxy-7-nitronaphthalene-1-sulfonate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6165416455282542

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.703419695403395

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.000160938927162

> <JCHEM_PKA_STRONGEST_BASIC>
-8.08496735829393

> <JCHEM_POLAR_SURFACE_AREA>
151.39999999999998

> <JCHEM_REFRACTIVITY>
86.96069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diazyn-1-ium-1-yl)-3-hydroxy-7-nitronaphthalene-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-diazo-3,4-dihydro-7-nitro-3-oxonaphthalene-1-sulphonic acid

> <CAS>
63589-25-3

$$$$