Mrv0541 02241205042D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
T3D1115

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Ba]O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2NO3/c;2*2-1(3)4/q+2;2*-1

> <INCHI_KEY>
IWOUKMZUPDVPGQ-UHFFFAOYSA-N

> <FORMULA>
BaN2O6

> <MOLECULAR_WEIGHT>
261.337

> <EXACT_MASS>
261.880877015

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.720206832485482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrooxy)bario nitrate

> <JCHEM_LOGP>
1.1384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633171654086068

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
18.517200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(nitrooxy)bario nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1115

> <NAME>
Barium nitrate

> <CAS>
10022-31-8

> <SYNONYMS>
Barium dinitrate; Barium nitrate (Ba(NO3)2); Barium nitric acid; Barium(II) nitrate (1:2); Nitric acid, barium salt; Nitrobarite

> <TYPES>
Inorganic Compound; Nitrite; Barium Compound; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

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