Mrv1572004191603512D          

 11 12  0  0  0  0            999 V2000
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 N   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
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013595

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CN=C2CCCCCN2C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2

> <INCHI_KEY>
GQHTUMJGOHRCHB-UHFFFAOYSA-N

> <FORMULA>
C9H16N2

> <MOLECULAR_WEIGHT>
152.241

> <EXACT_MASS>
152.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.99230194952115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.8073764719999992

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.300239590188811

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
46.60480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-diazabicycloundec-7-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,8-Diazabicyclo(5.4.0)undec-7-ene

> <CAS>
6674-22-2

> <SYNONYMS>
1,8-Diazabicyclo[5.4.0]undec-7-ene; 1,8-diazabicyclo[5.4.0]undec-7-ene

$$$$