Mrv1572004191602332D          

  8  8  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
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009018

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=NNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)

> <INCHI_KEY>
KUEFXPHXHHANKS-UHFFFAOYSA-N

> <FORMULA>
C2H2N4O2

> <MOLECULAR_WEIGHT>
114.064

> <EXACT_MASS>
114.01777532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.40566825564787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitro-1H-1,2,4-triazole

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
0.20968037766666664

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.097644734502742

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303116797033445

> <JCHEM_POLAR_SURFACE_AREA>
87.38999999999999

> <JCHEM_REFRACTIVITY>
26.1902

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitro-1H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Agent 741

> <CAS>
101962-77-0

$$$$