Mrv0541 11271416272D          

 11 10  0  0  0  0            999 V2000
   -1.7751   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <DATABASE_ID>
T3D0707

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][Cr](Cl)(=O)=O.C1=CC=[NH+]C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N.ClH.Cr.3O/c1-2-4-6-5-3-1;;;;;/h1-5H;1H;;;;/q;;+1;;;-1

> <INCHI_KEY>
LEHBURLTIWGHEM-UHFFFAOYSA-N

> <FORMULA>
C5H6ClCrNO3

> <MOLECULAR_WEIGHT>
215.555

> <EXACT_MASS>
214.944132674

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
8.664752726863759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-1-ium chlorochromiumoylolate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.7555733889999999

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.118161478418525

> <JCHEM_POLAR_SURFACE_AREA>
14.14

> <JCHEM_REFRACTIVITY>
25.1598

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridium chlorochromiumoylolate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0707

> <NAME>
Pyridinium chlorochromate

> <CAS>
26299-14-9

> <SYNONYMS>
PCC; Pyridinium chlorochromic acid

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

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