Mrv1572004221603062D          

  8  8  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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016376

> <DATABASE_NAME>
chemdb

> <SMILES>
O=NN1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2

> <INCHI_KEY>
CVTIZMOISGMZRJ-UHFFFAOYSA-N

> <FORMULA>
C4H9N3O

> <MOLECULAR_WEIGHT>
115.136

> <EXACT_MASS>
115.074561922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.343054240071327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopiperazine

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.49731453599999986

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.957561109402729

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
30.8059

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosopiperazine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Nitrosopiperazine

> <CAS>
5632-47-3

$$$$