Mrv0541 09231415502D          

 12  6  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Re  0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5339    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3054    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4804    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
  1  2  1  0  0  0  0
  3  4  3  0  0  0  0
  5  6  3  0  0  0  0
  7  8  3  0  0  0  0
  9 10  3  0  0  0  0
 11 12  3  0  0  0  0
M  CHG  8   3  -1   4   1   5  -1   6   1   7  -1   8   1   9  -1  10   1
M  CHG  2  11  -1  12   1
M  END
> <DATABASE_ID>
T3D1814

> <DATABASE_NAME>
t3db

> <SMILES>
Br[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

> <INCHI_IDENTIFIER>
InChI=1S/5CO.BrH.Re/c5*1-2;;/h;;;;;1H;/q;;;;;;+1/p-1

> <INCHI_KEY>
NWJBOTGGBYFKEJ-UHFFFAOYSA-M

> <FORMULA>
C5BrO5Re

> <MOLECULAR_WEIGHT>
406.162

> <EXACT_MASS>
405.848661544

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
5.345222208070112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromorhenium; pentakis(methanidylidyneoxidanium)

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.9350999999999999

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
8.7352

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromorhenium; pentakis(carbon monoxide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1814

> <NAME>
Bromopentacarbonylrhenium(I)

> <CAS>
14220-21-4

> <SYNONYMS>
Re(CO)5Br; Rhenium(I) pentacarbonyl bromide

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

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