Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    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
    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
    0.0000    2.1599    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
    0.7846    1.0799    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019738

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7(11)9-5-4-8-3-2-6-10(8)9/h4-5H,2-3,6H2,1H3

> <INCHI_KEY>
NWSCEJHRUVCUSX-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.615121190845294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.0030054716666668

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.751463806584976

> <JCHEM_PKA_STRONGEST_BASIC>
-7.773833017552187

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
43.9359

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019738

> <GENERIC_NAME>
5-Acetyl-2,3-dihydro-1H-pyrrolizine

$$$$