Mrv0541 02241205412D          

 27 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 Ce  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -2.3645    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4821   -2.3645    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8946   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -5.4434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6536   -6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4821   -5.4434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8946   -6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6571   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  8   3   4   5   1   6  -1   9   1  10  -1  12  -1  13   1  14  -1
M  CHG  8  16  -1  17   1  18  -1  20  -1  21   1  22  -1  24  -1  25   1
M  CHG  1  26  -1
M  END
> <DATABASE_ID>
T3D3556

> <DATABASE_NAME>
t3db

> <SMILES>
N.N.[Ce+4].O[N+]([O-])=O.O[N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Ce.2HNO3.4NO3.2H3N/c;6*2-1(3)4;;/h;2*(H,2,3,4);;;;;2*1H3/q+4;;;4*-1;;

> <INCHI_KEY>
WIBGOERAEYJBOT-UHFFFAOYSA-N

> <FORMULA>
CeH8N8O18

> <MOLECULAR_WEIGHT>
548.222

> <EXACT_MASS>
547.901089527

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.550332026198265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁴-cerium(4+) ion bis(nitric acid) diamine tetranitrate

> <JCHEM_LOGP>
0.02841376366666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.399990368988571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.054117228555776

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
10.473

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
λ⁴-cerium(4+) ion bis(nitric acid) diamine tetranitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3556

> <NAME>
Ceric ammonium nitrate

> <CAS>
16774-21-3

> <SYNONYMS>
Ammonium ceric nitrate; Ammonium cerium IV nitrate; Ammonium cerium nitrate; Ammonium hexanitratocerate; Ammonium hexanitratocerate(IV); Ceric ammonium nitric acid; Ceric(IV) ammonium nitrate; Cerium ammonium nitrate; Diammonium cerium hexanitrate; Diammonium hexanitratocerate; Diammonium hexanitratocerate(2-)

> <TYPES>
Inorganic Compound; Indicator and Reagent; Nitrite; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

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