Mrv0541 02241218342D          

 12 13  0  0  0  0            999 V2000
    0.2061   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031949

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2C1C(=O)NC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-6-3-4-8-7(2)5-11-10(12)9(6)8/h5-6,8-9H,3-4H2,1-2H3,(H,11,12)

> <INCHI_KEY>
UFGRADREDASLJW-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.70777937907713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.218166916666667

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30629652370104

> <JCHEM_PKA_STRONGEST_BASIC>
-4.406849824449938

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
47.7045

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethyl-2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Nepetalactam

> <CAS>
115421-73-3

$$$$