Mrv0541 02241220122D
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>
FDB002167
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)C[C@H]1CCCCN1
> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1
> <INCHI_KEY>
JEIZLWNUBXHADF-MRVPVSSYSA-N
> <FORMULA>
C8H15NO
> <MOLECULAR_WEIGHT>
141.2108
> <EXACT_MASS>
141.115364107
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
16.460979000405388
> <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_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.510871579175316
> <JCHEM_PKA_STRONGEST_BASIC>
9.864193019988768
> <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>
1-[(2R)-piperidin-2-yl]propan-2-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB002167
> <GENERIC_NAME>
(R)-Pelletierine
$$$$