Mrv1652304272019182D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005999

> <DATABASE_NAME>
CDB

> <SMILES>
O=C1CC2=C(C1)N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c10-7-4-6-2-1-3-9-8(6)5-7/h1-3H,4-5H2

> <INCHI_KEY>
OVHDPSLTHBMJDM-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.15

> <EXACT_MASS>
133.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.672381717070877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H,6H,7H-cyclopenta[b]pyridin-6-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.9698915303333331

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.670989121853484

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.955682202934298

> <JCHEM_PKA_STRONGEST_BASIC>
4.137113338797136

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
37.051700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5H,7H-cyclopenta[b]pyridin-6-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005999

> <GENERIC_NAME>
5H-cyclopenta[b]pyridin-6(7H)-one

$$$$