Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    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    1.7474    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
    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    1.4924    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    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033321

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3

> <INCHI_KEY>
GEURXEPGCAPDNA-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78258704806806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5164268609999998

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.738647550104393

> <JCHEM_PKA_STRONGEST_BASIC>
-7.77581431440119

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
48.97709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine

> <CAS>
80933-77-3

$$$$