Mrv1572004221604152D          

  9  7  0  0  0  0            999 V2000
   -0.0000   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9594    0.0000 Hg  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  6  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
CHEM017794

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[Hg+].[O-]C1=CC=CC=[C]1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5O.ClH.Hg/c7-6-4-2-1-3-5-6;;/h1-4,7H;1H;/q;;+1/p-1

> <INCHI_KEY>
GABVDWALKPAUEQ-UHFFFAOYSA-M

> <FORMULA>
C6H5ClHgO

> <MOLECULAR_WEIGHT>
329.15

> <EXACT_MASS>
329.973535

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.086889279424765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercury(1+) ion 2-oxidophenyl hydrochloride

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.4210999999999996

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.746310187674249

> <JCHEM_PKA_STRONGEST_BASIC>
-5.876798665442959

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
38.4525

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercury(1+) ion 2-oxidophenyl hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
o-(Chloromercuri)phenol

> <CAS>
90-03-9

$$$$