Mrv1572004221603582D          

 11 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    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
    0.0000    0.8250    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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 Na  0  3  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
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
CHEM017462

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C1=CC=CC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H;/q;+1/p-1

> <INCHI_KEY>
AXKBOWBNOCUNJL-UHFFFAOYSA-M

> <FORMULA>
C6H4NNaO3

> <MOLECULAR_WEIGHT>
161.092

> <EXACT_MASS>
161.00888727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.72348776414807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-nitrobenzen-1-olate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.427523216783571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.686145017288433

> <JCHEM_POLAR_SURFACE_AREA>
68.88

> <JCHEM_REFRACTIVITY>
45.9139

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-nitrophenolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium 2-nitrophenolate

> <CAS>
824-39-5

> <SYNONYMS>
sodium 2-nitrobenzen-1-olate

$$$$