Mrv0541 02241221092D          

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9793    0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB020217

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1

> <INCHI_KEY>
KSQXVLVXUFHGJQ-UHFFFAOYSA-M

> <FORMULA>
C12H9NaO

> <MOLECULAR_WEIGHT>
192.189

> <EXACT_MASS>
192.055109585

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.423316076477946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694701154115933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581792442774259

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
63.72540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium o-phenylphenate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020217

> <GENERIC_NAME>
Dowicide A

$$$$