Mrv1572004221604252D          

 15 16  0  0  0  0            999 V2000
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.3061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014750

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(Cl)C(=O)N1CCOC11CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15Cl2NO2/c11-8(12)9(14)13-6-7-15-10(13)4-2-1-3-5-10/h8H,1-7H2

> <INCHI_KEY>
QWWHRELOCZEQNZ-UHFFFAOYSA-N

> <FORMULA>
C10H15Cl2NO2

> <MOLECULAR_WEIGHT>
252.14

> <EXACT_MASS>
251.0479841

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.242173456500502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-1-{1-oxa-4-azaspiro[4.5]decan-4-yl}ethan-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.322377249333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.448073404151174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.276653633597756

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
59.71960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-1-{1-oxa-4-azaspiro[4.5]decan-4-yl}ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanone, 2,2-dichloro-1-(1-oxa-4-azaspiro[4.5]dec-4-yl)-

> <CAS>
71526-07-3

> <SYNONYMS>
2,2-dichloro-1-{1-oxa-4-azaspiro[4.5]decan-4-yl}ethan-1-one; MON-4660

$$$$