Mrv0541 02241205182D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1363

> <DATABASE_NAME>
t3db

> <SMILES>
OB(O)O[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.BH2O3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;2-3H;/q;-1;+1

> <INCHI_KEY>
VUXSPDNLYQTOSY-UHFFFAOYSA-N

> <FORMULA>
C6H7BHgO3

> <MOLECULAR_WEIGHT>
338.52

> <EXACT_MASS>
340.01945016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.897495042734931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(phenylmercurio)oxy]boronic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.2010000000000003

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.780507461085909

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11709118929855

> <JCHEM_PKA_STRONGEST_BASIC>
-5.128565554089391

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
31.9537

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylmercuric borate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1363

> <NAME>
Phenylmercuric borate

> <CAS>
102-98-7

> <SYNONYMS>
Famosept; Fenosept; Mercurate(2-), [orthoborato(3-)-O]phenyl-, dihydrogen; Phenylmercuriborate; Phenylmercuric boric acid; Phenylmercury borate; Ryfen; Spidox; Spidoxol

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Pollutant; Drug; Household Toxin; Synthetic Compound

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