Mrv0541 05061311342D          

 16 17  0  0  0  0            999 V2000
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
    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
    1.7926    0.1105    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
    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
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033304

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3

> <INCHI_KEY>
NLJUZIDVCBWHAK-UHFFFAOYSA-N

> <FORMULA>
C13H17NO2

> <MOLECULAR_WEIGHT>
219.2796

> <EXACT_MASS>
219.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.90351056855583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)pentane-1,4-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.670915130666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.605101432278566

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.059212193935885

> <JCHEM_PKA_STRONGEST_BASIC>
-7.173418249686149

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
63.421499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione

> <CAS>
97073-01-3

$$$$