Mrv1572004221603382D          

 13 10  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.2178    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.2178    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.2178    0.0000 Zr  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
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  3  11  -1  12  -1  13   2
M  RAD  2   5   2   9   2
M  END
> <DATABASE_ID>
CHEM017215

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].[Cl-].[Zr++].[CH]1C=CC=C1.C1[C]=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h1-3H,4H2;1-5H;2*1H;/q;;;;+2/p-2

> <INCHI_KEY>
LMKLOQOWEOYSSR-UHFFFAOYSA-L

> <FORMULA>
C10H10Cl2Zr

> <MOLECULAR_WEIGHT>
292.31

> <EXACT_MASS>
289.92066

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
7.3708294071341705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.1949

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
22.7789

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <NAME>
Zirconocene dichloride

> <CAS>
1291-32-3

$$$$