Mrv0541 05061311182D          

 15 17  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032977

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CC(C2=C1NCCC2)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c14-10-7-9(11-4-2-6-15-11)8-3-1-5-13-12(8)10/h2,4,6,9,13H,1,3,5,7H2

> <INCHI_KEY>
ORZSZFCROJSVII-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.591670195672755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-2-yl)-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9357039273333339

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.279886932193918

> <JCHEM_PKA_STRONGEST_BASIC>
2.827390966289954

> <JCHEM_POLAR_SURFACE_AREA>
42.24

> <JCHEM_REFRACTIVITY>
57.4021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-2-yl)-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one

> <CAS>
118355-71-8

$$$$