Mrv0541 09231415502D          

 13  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 V   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
    5.8929    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.0679    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3054   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3000    0.0000 O   0  3  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  3  0  0  0  0
  8  9  3  0  0  0  0
 10 11  3  0  0  0  0
 12 13  3  0  0  0  0
M  CHG  8   2  -1   3   1   4  -1   5   1   6  -1   7   1   8  -1   9   1
M  CHG  4  10  -1  11   1  12  -1  13   1
M  END
> <DATABASE_ID>
T3D1625

> <DATABASE_NAME>
t3db

> <SMILES>
[V].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

> <INCHI_IDENTIFIER>
InChI=1S/6CO.V/c6*1-2;

> <INCHI_KEY>
BVSRFQDQORQURQ-UHFFFAOYSA-N

> <FORMULA>
C6O6V

> <MOLECULAR_WEIGHT>
219.0021

> <EXACT_MASS>
218.913451407

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
1.944703610827415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexakis(methanidylidyneoxidanium) vanadium

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-3.9616655892092787

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189175771179244

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.2298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexakis(carbon monoxide) vanadium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1625

> <NAME>
Vanadium carbonyl

> <CAS>
20644-87-5

> <SYNONYMS>
hexacarbonylvanadate(1-); Hexacarbonylvanadium; V(CO)6; Vanadium hexacarbonyl; [V(CO)6]; [V(CO)6](-)

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

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