Mrv0541 05031422472D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043975

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)

> <INCHI_KEY>
MASBWURJQFFLOO-UHFFFAOYSA-N

> <FORMULA>
C3H5N5O

> <MOLECULAR_WEIGHT>
127.1047

> <EXACT_MASS>
127.049409807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.825135379540216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.8937275440894439

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
6.942571226381098

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.38523435158302544

> <JCHEM_PKA_STRONGEST_BASIC>
15.065405786141644

> <JCHEM_POLAR_SURFACE_AREA>
104.35000000000001

> <JCHEM_REFRACTIVITY>
50.1935

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammeline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyanurodiamide (=Atrazin-desethyl-desisopropyl-2-hydroxy)

> <CAS>
645-92-1

$$$$