Mrv0541 08301402152D          

 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  5  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
    4.2416    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2178    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2178    0.0000 V   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  5   4  -1   9  -1  11  -1  12  -1  13   2
M  END
> <DATABASE_ID>
T3D1641

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+2/p-2

> <INCHI_KEY>
UMGIRDUNLQIEBM-UHFFFAOYSA-L

> <FORMULA>
C10H10Cl2V

> <MOLECULAR_WEIGHT>
252.035

> <EXACT_MASS>
250.961016569

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
vanadium(2+) ion bis(cyclopenta-2,4-dien-1-ide) dichloride

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22698850520882

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanadium(2+) ion bis(cyclopentadienide) dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1641

> <NAME>
Vanadocene dichloride

> <CAS>
12083-48-6

> <SYNONYMS>
Bis(cyclopentadienyl)vanadium chloride; Bis(cyclopentadienyl)vanadiumchloride; Cl2-vanadocene; Dichloro-bis(.eta.'5-2,4-cyclopentadiene-1-yl)vanadium; Dichlorobis(.eta.5-cyclopenta-2,4-dien-1-yl)vanadium; Dichlorodi-pi-cyclopentadienylvanadium; Dichlorovanadocene

> <TYPES>
Inorganic Compound; Organic Compound; Vanadium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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