Mrv0541 05041400462D          

 11  9  0  0  0  0            999 V2000
   -0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1167    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  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
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
CHEM008289

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1

> <INCHI_KEY>
YFZOUMNUDGGHIW-UHFFFAOYSA-M

> <FORMULA>
C7H5ClHgO2

> <MOLECULAR_WEIGHT>
357.16

> <EXACT_MASS>
357.968432715

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.044216206501645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.9349999999999999

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214288226516915

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
45.1491

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,3,5,6-Tetrachloro-p-terphenyl

> <CAS>
61576-99-6

> <SYNONYMS>
(4-carboxyphenyl)(chloro)mercury; 4-Chloromercuribenzoic acid

$$$$