Mrv0541 05061304502D          

 10 11  0  0  0  0            999 V2000
    0.1160   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.5141    0.0000 O   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
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023312

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CC2CCCC(C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2

> <INCHI_KEY>
JIYPUEZSSJAXBO-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.1936007384924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-azabicyclo[3.3.1]nonan-3-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.7599851263333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.085684596852918

> <JCHEM_PKA_STRONGEST_BASIC>
8.192861458727556

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
38.651199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-azabicyclo[3.3.1]nonan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
9-Azabicyclo[3.3.1]nonan-3-one

> <CAS>
4390-39-0

$$$$