Mrv0541 05061311342D          

 13 14  0  0  0  0            999 V2000
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019709

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=C2CCCN2C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-7-8(2)12-6-4-5-10(12)11(7)9(3)13/h4-6H2,1-3H3

> <INCHI_KEY>
BJTRWJSVQKOMJY-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76025891943381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5,6-dimethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7959870603333337

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.986230245918449

> <JCHEM_PKA_STRONGEST_BASIC>
-7.506894909524712

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
54.2493

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dimethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019709

> <GENERIC_NAME>
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone

$$$$