Mrv1572004201614312D          

  8  6  0  0  0  0            999 V2000
    0.7145    0.4125    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
    0.7145   -0.4125    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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.0145    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 Mg  0  2  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
M  CHG  3   6  -1   7  -1   8   2
M  END
> <DATABASE_ID>
CHEM015918

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mg++].[Br-].C1=CC=[C-]C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q-1;;+2/p-1

> <INCHI_KEY>
NIXOIRLDFIPNLJ-UHFFFAOYSA-M

> <FORMULA>
C6H5BrMg

> <MOLECULAR_WEIGHT>
181.315

> <EXACT_MASS>
179.942505

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.535208659171051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion benzenide bromide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
1.973245816

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.9213

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion benzenide bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phenylmagnesium bromide

$$$$