Mrv0541 02241205372D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1356

> <DATABASE_NAME>
t3db

> <SMILES>
[Hg]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4.Hg/c1-3-4-2;/h1-4H;

> <INCHI_KEY>
DMNGXBPFKNBWTD-UHFFFAOYSA-N

> <FORMULA>
C4H4Hg

> <MOLECULAR_WEIGHT>
252.66

> <EXACT_MASS>
254.001925732

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.101310166709489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercurole

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.6135999999999999

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.3074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercurole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1356

> <NAME>
Mercurol

> <CAS>
12002-19-6

> <SYNONYMS>
1-Mercuracyclopenta-2,4-diene

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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