Mrv0541 05061311342D          

 15 16  0  0  0  0            999 V2000
    1.8242    0.0404    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
    2.8861    3.9006    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
    2.6312    3.1160    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
    1.8242    2.9445    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
    3.1832    2.5029    0.0000 O   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
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033308

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-7-8(2)11(12(15)9(3)14)13-6-4-5-10(7)13/h9,14H,4-6H2,1-3H3

> <INCHI_KEY>
ZCNNVEPQSPOCJM-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.2689

> <EXACT_MASS>
207.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64687899683378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6,7-dimethyl-2,3-dihydro-1H-pyrrolizin-5-yl)-2-hydroxypropan-1-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.7813644466666672

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.737994842345234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3507948146561857

> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004

> <JCHEM_REFRACTIVITY>
60.2144

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone

> <CAS>
97073-12-6

$$$$