Mrv1652306031608272D          

 14 15  0  0  0  0            999 V2000
   -0.2175    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.4381    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
    0.8393   -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
    3.9535    0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.1361    0.0000 O   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
    3.2390    0.7236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044649

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2CCC1CC(C2)OS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3

> <INCHI_KEY>
JDDPSVBBPCQWAL-UHFFFAOYSA-N

> <FORMULA>
C9H17NO3S

> <MOLECULAR_WEIGHT>
219.3

> <EXACT_MASS>
219.092914585

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.762129673328975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.030275112666666743

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.517659109827838

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
53.346300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate

> <CAS>
35130-97-3

$$$$