Mrv1652306031609282D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  2  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
CHEM045578

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=O)N=C(O)C1=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h(H2,6,7,9,10,11)

> <INCHI_KEY>
HBZLKQCYQCZGAN-UHFFFAOYSA-N

> <FORMULA>
C4H2N4O3

> <MOLECULAR_WEIGHT>
154.085

> <EXACT_MASS>
154.01268994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.51783558946147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dihydroxy-5-(-lambda5-diazynylidene)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-1.6877967468759456

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.967095399438799

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.923096450175705

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
30.115

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-5-(-lambda5-diazynylidene)pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Diazo-2,4,6(1H, 3H, 5H)-pyrimidinetrione

> <CAS>
31221-06-4

$$$$