Mrv0541 05061311352D          

 15 16  0  0  0  0            999 V2000
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033343

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CCC(=O)C1=CC=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO2/c1-9(14)4-7-12(15)11-6-5-10-3-2-8-13(10)11/h5-6H,2-4,7-8H2,1H3

> <INCHI_KEY>
BDWPPPWPSZSWII-UHFFFAOYSA-N

> <FORMULA>
C12H15NO2

> <MOLECULAR_WEIGHT>
205.253

> <EXACT_MASS>
205.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.953285385247643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydro-1H-pyrrolizin-5-yl)pentane-1,4-dione

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.1574937413333337

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.605136929201382

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.740411669062375

> <JCHEM_PKA_STRONGEST_BASIC>
-7.174779582383891

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
58.380300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione

> <CAS>
97073-10-4

$$$$