Mrv1572004191604302D          

  9  9  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015549

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NNC(=N1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)

> <INCHI_KEY>
QJTIRVUEVSKJTK-UHFFFAOYSA-N

> <FORMULA>
C2H2N4O3

> <MOLECULAR_WEIGHT>
130.063

> <EXACT_MASS>
130.01268994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.436450745208143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitro-1H-1,2,4-triazol-3-ol

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.5903650609999997

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.640122865148989

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.428508459631104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.806911661922532

> <JCHEM_POLAR_SURFACE_AREA>
107.62

> <JCHEM_REFRACTIVITY>
27.644399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitro-1H-1,2,4-triazol-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Nitro-1,2,4-triazole-5-one

> <CAS>
932-64-9

> <SYNONYMS>
1,2-dihydro-5-nitro-3H-1,2,4-triazol-3-one

$$$$