Mrv1652306031608302D          

 17 18  0  0  0  0            999 V2000
    0.7145    1.2375    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
    1.4289    0.8250    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
    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
    2.1434    2.0625    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
    4.2868    2.4750    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  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  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
CHEM044719

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C([N+]#N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)

> <INCHI_KEY>
QHIBNGIZPPHJAT-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O4S

> <MOLECULAR_WEIGHT>
250.23

> <EXACT_MASS>
250.004827855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.228529069779512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.6765574561949208

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.480919032243864

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6317543188460597

> <JCHEM_PKA_STRONGEST_BASIC>
-7.334173071458847

> <JCHEM_POLAR_SURFACE_AREA>
105.57999999999998

> <JCHEM_REFRACTIVITY>
79.63599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-azo-3-hydroxynaphthalene-1-sulphonate

> <CAS>
887-76-3

$$$$