Mrv2104 06072104262D          

 10 10  0  0  0  0            999 V2000
   -1.2964    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1325    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000842

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=O)C[C@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/s2

> <INCHI_KEY>
JEIZLWNUBXHADF-SVGMAFHSNA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.214

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986347454027737

> <JCHEM_AVERAGE_POLARIZABILITY>
16.464796302290218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.7618762973333331

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.791597527891952

> <JCHEM_PKA_STRONGEST_BASIC>
9.864193023501715

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
40.8407

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-1-(2-piperidyl)acetone

> <JCHEM_VEBER_RULE>
1

$$$$