Mrv0541 09231415502D          

 10  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3518    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3518    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.8688   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  4  5  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  5   2  -1   3   1   4  -1   5   1   6  -1
M  END
> <DATABASE_ID>
T3D1398

> <DATABASE_NAME>
t3db

> <SMILES>
[Co].[C-]#[O+].[C-]#[O+].[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5.2CO.Co/c1-2-4-5-3-1;2*1-2;/h1-5H;;;/q-1;;;

> <INCHI_KEY>
AEVRNKXPLOTCBW-UHFFFAOYSA-N

> <FORMULA>
C7H5CoO2

> <MOLECULAR_WEIGHT>
180.0471

> <EXACT_MASS>
179.962703178

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopenta-2,4-dien-1-ide bis(methanidylidyneoxidanium) cobalt

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <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>
bis(carbon monoxide) cyclopentadienide cobalt

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1398

> <NAME>
Cyclopentadienylcobalt dicarbonyl

> <CAS>
12078-25-0

> <SYNONYMS>
Cobalt cyclopentadienyl dicarbonyl; Cyclopentadienyldicarbonylcobalt; Dicarbonylcyclopentadienylcobalt

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

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