Mrv1572004221606522D          

  8  9  0  0  0  0            999 V2000
    1.8136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020606

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

> <INCHI_KEY>
SBYHFKPVCBCYGV-UHFFFAOYSA-N

> <FORMULA>
C7H13N

> <MOLECULAR_WEIGHT>
111.188

> <EXACT_MASS>
111.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.242747397645688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octane

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.8540218106666665

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.903018123980821

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
34.9471

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinuclidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Quinuclidine

> <CAS>
100-76-5

$$$$