Mrv1652306031609082D          

 12 13  0  0  0  0            999 V2000
   -0.6300    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045344

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)N1C2CCC1CC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-9H,3-6H2,1-2H3

> <INCHI_KEY>
AKETXTOLBLTPTP-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.252

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.177748177400247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-3-one

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4718473779999994

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.075552815022895

> <JCHEM_PKA_STRONGEST_BASIC>
9.440943566126196

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.5123

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-8-azabicyclo[3.2.1]octan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
8-isopropyl-8-azabicyclo[3.2.1]octan-3-one

> <CAS>
3423-28-7

$$$$