Mrv0541 05061307052D          

 10 10  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027599

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3

> <INCHI_KEY>
FDOBDBWYWMTMKT-UHFFFAOYSA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.63869239212239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(piperidin-2-yl)propan-1-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.3775886256666663

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.958573466839763

> <JCHEM_PKA_STRONGEST_BASIC>
8.63615685216242

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
40.8433

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(piperidin-2-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Conhydrinone

> <CAS>
97073-23-9

$$$$