Mrv0541 02241205032D          

  7  6  0  0  0  0            999 V2000
    2.8875   -2.1434    0.0000 N   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
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  4   1  -1   2   1   6   1   7  -1
M  END
> <DATABASE_ID>
T3D1093

> <DATABASE_NAME>
t3db

> <SMILES>
[N-]=[N+]=N[Ba]N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2N3/c;2*1-3-2/q+2;2*-1

> <INCHI_KEY>
UUXFWHMUNNXFHD-UHFFFAOYSA-N

> <FORMULA>
BaN6

> <MOLECULAR_WEIGHT>
221.367

> <EXACT_MASS>
221.923685303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.028800354108732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diazidobarium

> <JCHEM_LOGP>
1.2444000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.827015315026919

> <JCHEM_PKA_STRONGEST_BASIC>
-9.078289746813926

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
21.742600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diazidobarium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1093

> <NAME>
Barium azide

> <CAS>
18810-58-7

> <SYNONYMS>
Barium azide (Ba(N3)2)

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

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