Mrv0541 05061311182D          

 11 12  0  0  0  0            999 V2000
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032979

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(=O)C2=C1CCCN2

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-6-5-8(11)9-7(6)3-2-4-10-9/h6,10H,2-5H2,1H3

> <INCHI_KEY>
VLZZXKFOOXABOV-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.95869798598539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8196070406666669

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8566571064135204

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
44.8392

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2,3,4,5,6-Hexahydro-5-methyl-7H-cyclopenta[b]pyridin-7-one

> <CAS>
104704-29-2

$$$$