Mrv0541 02241205422D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1350

> <DATABASE_NAME>
t3db

> <SMILES>
C[Hg]\N=C(/N)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1

> <INCHI_KEY>
JVJUWCMBRUMDDQ-UHFFFAOYSA-N

> <FORMULA>
C3H6HgN4

> <MOLECULAR_WEIGHT>
298.7

> <EXACT_MASS>
300.029871816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.727228022674556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-1-cyano-2-(methylmercurio)guanidine

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.014199999999999898

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.137524394479179

> <JCHEM_PKA_STRONGEST_BASIC>
2.4407409838118044

> <JCHEM_POLAR_SURFACE_AREA>
74.19999999999999

> <JCHEM_REFRACTIVITY>
26.157500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-1-cyano-2-(methylmercurio)guanidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1350

> <NAME>
Methylmercuric dicyanamide

> <CAS>
502-39-6

> <SYNONYMS>
(3-Cyanoguanidino)methylmercury; 1-Cyano-3-(methylmercurio)guanidine; Cyano(methylmercuri)guanidine; Guanidine, cyano-, methylmercury deriv; Methyl mercuric dicyandiamide; Methylmercuric cyanoguanidine; Methylmercuric dicyandiamide; Methylmercury dicyandiamide; Methylmercury dicyanodiamide; Morsodren; N-cyano-n'-(methylmercury)guanidine

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

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