Mrv1652306031608242D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044598

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC2=N(=O)ON=C2C(=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H2N4O6/c11-8(12)3-1-4(9(13)14)6-5(2-3)10(15)16-7-6/h1-2H

> <INCHI_KEY>
YHBBUAULQKLKMW-UHFFFAOYSA-N

> <FORMULA>
C6H2N4O6

> <MOLECULAR_WEIGHT>
226.104

> <EXACT_MASS>
225.9974338

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.550662101653835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dinitro-2,1lambda5,3-benzoxadiazol-1-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.9886

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.83421326798069

> <JCHEM_PKA_STRONGEST_BASIC>
-4.721010054782138

> <JCHEM_POLAR_SURFACE_AREA>
143.13

> <JCHEM_REFRACTIVITY>
70.08460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dinitro-2,1lambda5,3-benzoxadiazol-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,6-dinitro-2,1,3-benzoxadiazole 1-oxide

> <CAS>
5128-28-9

$$$$