Mrv0541 05061311342D          

 13 14  0  0  0  0            999 V2000
    2.8861    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    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
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033316

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-3-10(13)11-8(2)7-9-5-4-6-12(9)11/h7H,3-6H2,1-2H3

> <INCHI_KEY>
GYZWTVCWHXRANZ-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.82104474786114

> <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)propan-1-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.2169627079999996

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.656436692007826

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8208405296910115

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
53.604

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-Dihydro-6-methyl-5-propanoyl-1H-pyrrolizine

> <CAS>
97073-08-0

$$$$