Mrv0541 05041413202D          

  7  7  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
    1.4652   -0.8227    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
    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017095

> <DATABASE_NAME>
chemdb

> <SMILES>
N=C1NNC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)

> <INCHI_KEY>
PKWIYNIDEDLDCJ-UHFFFAOYSA-N

> <FORMULA>
C2H5N5

> <MOLECULAR_WEIGHT>
99.0946

> <EXACT_MASS>
99.054495185

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.737432450144702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-triazolidine-3,5-diimine

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.6356992943605548

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.908566308013397

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.814067614711936

> <JCHEM_PKA_STRONGEST_BASIC>
26.896087842143157

> <JCHEM_POLAR_SURFACE_AREA>
83.79

> <JCHEM_REFRACTIVITY>
65.959

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-triazolidine-3,5-diimine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guanazole

> <CAS>
1455-77-2

$$$$