Mrv0541 11271416292D          

 21 20  0  0  0  0            999 V2000
   -1.6164    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.3240    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.0865    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0708

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=NC=C1.C1=CC=NC=C1.O[Cr](=O)(=O)O[Cr](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5N.2Cr.2H2O.5O/c2*1-2-4-6-5-3-1;;;;;;;;;/h2*1-5H;;;2*1H2;;;;;/q;;2*+1;;;;;;;/p-2

> <INCHI_KEY>
RCBVKBFIWMOMHF-UHFFFAOYSA-L

> <FORMULA>
C10H12Cr2N2O7

> <MOLECULAR_WEIGHT>
376.2037

> <EXACT_MASS>
375.945474556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
11.593059380928034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine)

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-3.7067999999999994

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6989700043360187

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010299956639813

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
12.251

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichromic acid; bis(pyridine)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0708

> <NAME>
Pyridinium dichromate

> <CAS>
20039-37-6

> <SYNONYMS>
Cornforth reagent; PDC; Pyridinium dichromic acid

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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